(2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide

C145H159Br3ClF16N9O28 — CID 160879144

IUPAC(2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
SMILESCC[C@@H](NC(=O)OCc1ccccc1)C(=O)c1ccc(OC)c(C(F)F)c1.CC[C@@H](NC(=O)OCc1ccccc1)C(O)c1ccc(OC)c(C(F)F)c1.COc1ccc(Br)cc1C(F)F.COc1ccc(Br)cc1C=O.COc1ccc(C(O)[C@@H](CN2CCCC2)NC(=O)OCc2ccccc2)cc1C(F)F.COc1ccc(C(O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1C(F)F.COc1ccc(C(O)[C@H](N)CN2CCCC2)cc1C(F)F.COc1ccc([C@H](O)[C@@H](CN2CCCC2)NC(=O)C(F)(F)c2cc3cc(Cl)ccc3o2)cc1C(F)F.O=Cc1cc(Br)ccc1O
InChIInChI=1S/C25H25ClF4N2O4.C23H28F2N2O4.C20H23F2NO4.C20H21F2NO4.C19H21F2NO5.C15H22F2N2O2.C8H7BrF2O.C8H7BrO2.C7H5BrO2/c1-35-20-6-4-14(11-17(20)23(27)28)22(33)18(13-32-8-2-3-9-32)31-24(34)25(29,30)21-12-15-10-16(26)5-7-19(15)36-21;1-30-20-10-9-17(13-18(20)22(24)25)21(28)19(14-27-11-5-6-12-27)26-23(29)31-15-16-7-3-2-4-8-16;2*1-3-16(23-20(25)27-12-13-7-5-4-6-8-13)18(24)14-9-10-17(26-2)15(11-14)19(21)22;1-26-16-8-7-13(9-14(16)18(20)21)17(24)15(10-23)22-19(25)27-11-12-5-3-2-4-6-12;1-21-13-5-4-10(8-11(13)15(16)17)14(20)12(18)9-19-6-2-3-7-19;1-12-7-3-2-5(9)4-6(7)8(10)11;1-11-8-3-2-7(9)4-6(8)5-10;8-6-1-2-7(10)5(3-6)4-9/h4-7,10-12,18,22-23,33H,2-3,8-9,13H2,1H3,(H,31,34);2-4,7-10,13,19,21-22,28H,5-6,11-12,14-15H2,1H3,(H,26,29);4-11,16,18-19,24H,3,12H2,1-2H3,(H,23,25);4-11,16,19H,3,12H2,1-2H3,(H,23,25);2-9,15,17-18,23-24H,10-11H2,1H3,(H,22,25);4-5,8,12,14-15,20H,2-3,6-7,9,18H2,1H3;2-4,8H,1H3;2-5H,1H3;1-4,10H/t18-,22+;19-,21?;16-,18?;16-;15-,17?;12-,14?;;;/m111111.../s1
InChIKeySMUOOMOTYRQKMV-MXQDHXRHSA-N
MW3055.03 g/mol
LogP31.06
Rot. Bonds53

About (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide

(2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide (PubChem CID 160879144) has the molecular formula C145H159Br3ClF16N9O28 and a molecular weight of 3055.03 g/mol. Its IUPAC name is (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name(2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
PubChem CID160879144
Molecular FormulaC145H159Br3ClF16N9O28
Molecular Weight3055.03 g/mol
Exact Mass3049.83
IUPAC Name(2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
SMILESCC[C@@H](NC(=O)OCc1ccccc1)C(=O)c1ccc(OC)c(C(F)F)c1.CC[C@@H](NC(=O)OCc1ccccc1)C(O)c1ccc(OC)c(C(F)F)c1.COc1ccc(Br)cc1C(F)F.COc1ccc(Br)cc1C=O.COc1ccc(C(O)[C@@H](CN2CCCC2)NC(=O)OCc2ccccc2)cc1C(F)F.COc1ccc(C(O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1C(F)F.COc1ccc(C(O)[C@H](N)CN2CCCC2)cc1C(F)F.COc1ccc([C@H](O)[C@@H](CN2CCCC2)NC(=O)C(F)(F)c2cc3cc(Cl)ccc3o2)cc1C(F)F.O=Cc1cc(Br)ccc1O
InChIInChI=1S/C25H25ClF4N2O4.C23H28F2N2O4.C20H23F2NO4.C20H21F2NO4.C19H21F2NO5.C15H22F2N2O2.C8H7BrF2O.C8H7BrO2.C7H5BrO2/c1-35-20-6-4-14(11-17(20)23(27)28)22(33)18(13-32-8-2-3-9-32)31-24(34)25(29,30)21-12-15-10-16(26)5-7-19(15)36-21;1-30-20-10-9-17(13-18(20)22(24)25)21(28)19(14-27-11-5-6-12-27)26-23(29)31-15-16-7-3-2-4-8-16;2*1-3-16(23-20(25)27-12-13-7-5-4-6-8-13)18(24)14-9-10-17(26-2)15(11-14)19(21)22;1-26-16-8-7-13(9-14(16)18(20)21)17(24)15(10-23)22-19(25)27-11-12-5-3-2-4-6-12;1-21-13-5-4-10(8-11(13)15(16)17)14(20)12(18)9-19-6-2-3-7-19;1-12-7-3-2-5(9)4-6(7)8(10)11;1-11-8-3-2-7(9)4-6(8)5-10;8-6-1-2-7(10)5(3-6)4-9/h4-7,10-12,18,22-23,33H,2-3,8-9,13H2,1H3,(H,31,34);2-4,7-10,13,19,21-22,28H,5-6,11-12,14-15H2,1H3,(H,26,29);4-11,16,18-19,24H,3,12H2,1-2H3,(H,23,25);4-11,16,19H,3,12H2,1-2H3,(H,23,25);2-9,15,17-18,23-24H,10-11H2,1H3,(H,22,25);4-5,8,12,14-15,20H,2-3,6-7,9,18H2,1H3;2-4,8H,1H3;2-5H,1H3;1-4,10H/t18-,22+;19-,21?;16-,18?;16-;15-,17?;12-,14?;;;/m111111.../s1
InChIKeySMUOOMOTYRQKMV-MXQDHXRHSA-N
XLogP31.06
TPSA497.96 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds53
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003055.03
LogP ≤ 531.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide with MolForge

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Related Compounds

(2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane
CID 161423647
2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
CID 123269066
2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 139433085
benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate
CID 59530973
benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 118058510
2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide
CID 139433086
(2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane
CID 159066949
benzyl N-[3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855779
benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate
CID 118058127
N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide
CID 123301540
benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 168831639
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide
CID 123378125

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide (CID 160879144) is (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide is CC[C@@H](NC(=O)OCc1ccccc1)C(=O)c1ccc(OC)c(C(F)F)c1.CC[C@@H](NC(=O)OCc1ccccc1)C(O)c1ccc(OC)c(C(F)F)c1.COc1ccc(Br)cc1C(F)F.COc1ccc(Br)cc1C=O.COc1ccc(C(O)[C@@H](CN2CCCC2)NC(=O)OCc2ccccc2)cc1C(F)F.COc1ccc(C(O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1C(F)F.COc1ccc(C(O)[C@H](N)CN2CCCC2)cc1C(F)F.COc1ccc([C@H](O)[C@@H](CN2CCCC2)NC(=O)C(F)(F)c2cc3cc(Cl)ccc3o2)cc1C(F)F.O=Cc1cc(Br)ccc1O.
What is the InChIKey of (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide?
The InChIKey is SMUOOMOTYRQKMV-MXQDHXRHSA-N. The full InChI is InChI=1S/C25H25ClF4N2O4.C23H28F2N2O4.C20H23F2NO4.C20H21F2NO4.C19H21F2NO5.C15H22F2N2O2.C8H7BrF2O.C8H7BrO2.C7H5BrO2/c1-35-20-6-4-14(11-17(20)23(27)28)22(33)18(13-32-8-2-3-9-32)31-24(34)25(29,30)21-12-15-10-16(26)5-7-19(15)36-21;1-30-20-10-9-17(13-18(20)22(24)25)21(28)19(14-27-11-5-6-12-27)26-23(29)31-15-16-7-3-2-4-8-16;2*1-3-16(23-20(25)27-12-13-7-5-4-6-8-13)18(24)14-9-10-17(26-2)15(11-14)19(21)22;1-26-16-8-7-13(9-14(16)18(20)21)17(24)15(10-23)22-19(25)27-11-12-5-3-2-4-6-12;1-21-13-5-4-10(8-11(13)15(16)17)14(20)12(18)9-19-6-2-3-7-19;1-12-7-3-2-5(9)4-6(7)8(10)11;1-11-8-3-2-7(9)4-6(8)5-10;8-6-1-2-7(10)5(3-6)4-9/h4-7,10-12,18,22-23,33H,2-3,8-9,13H2,1H3,(H,31,34);2-4,7-10,13,19,21-22,28H,5-6,11-12,14-15H2,1H3,(H,26,29);4-11,16,18-19,24H,3,12H2,1-2H3,(H,23,25);4-11,16,19H,3,12H2,1-2H3,(H,23,25);2-9,15,17-18,23-24H,10-11H2,1H3,(H,22,25);4-5,8,12,14-15,20H,2-3,6-7,9,18H2,1H3;2-4,8H,1H3;2-5H,1H3;1-4,10H/t18-,22+;19-,21?;16-,18?;16-;15-,17?;12-,14?;;;/m111111.../s1.
What are the key properties of (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide?
(2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 3055.03 g/mol, XLogP of 31.06, 53 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[3-(difluoromethyl)-4-methoxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1,3-dihydroxypropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxybutan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate;benzyl N-[(2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-oxobutan-2-yl]carbamate;4-bromo-2-(difluoromethyl)-1-methoxybenzene;5-bromo-2-hydroxybenzaldehyde;5-bromo-2-methoxybenzaldehyde;2-(5-chloro-1-benzofuran-2-yl)-N-[(1S,2R)-1-[3-(difluoromethyl)-4-methoxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 160879144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).