1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate

C112H131ClF3N3O15 — CID 161165932

IUPAC1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1cccc(O)c1)C1CC1.COC(=O)C[C@@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C3CC3)N(C)C)c2)c1)C1CC1.COC(=O)C[C@H](c1cccc(O)c1)C1CC1.COC(=O)C[C@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C3CC3)N(C)C)c2)c1)C1CC1.COc1ccc(F)c(-c2ccc(CCl)cc2C(C2CC2)N(C)C)c1
InChIInChI=1S/2C33H38FNO4.C20H23ClFNO.2C13H16O3/c2*1-35(2)33(23-11-12-23)30-16-21(8-14-27(30)29-18-25(37-3)13-15-31(29)34)20-39-26-7-5-6-24(17-26)28(22-9-10-22)19-32(36)38-4;1-23(2)20(14-5-6-14)18-10-13(12-21)4-8-16(18)17-11-15(24-3)7-9-19(17)22;2*1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10/h2*5-8,13-18,22-23,28,33H,9-12,19-20H2,1-4H3;4,7-11,14,20H,5-6,12H2,1-3H3;2*2-4,7,9,12,14H,5-6,8H2,1H3/t2*28-,33?;;2*12-/m10.10/s1
InChIKeyUQNOAFOCRAIIHG-OLIGQPJSSA-N
MW1851.73 g/mol
LogP24.45
Rot. Bonds38

About 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate

1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate (PubChem CID 161165932) has the molecular formula C112H131ClF3N3O15 and a molecular weight of 1851.73 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
PubChem CID161165932
Molecular FormulaC112H131ClF3N3O15
Molecular Weight1851.73 g/mol
Exact Mass1849.92
IUPAC Name1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1cccc(O)c1)C1CC1.COC(=O)C[C@@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C3CC3)N(C)C)c2)c1)C1CC1.COC(=O)C[C@H](c1cccc(O)c1)C1CC1.COC(=O)C[C@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C3CC3)N(C)C)c2)c1)C1CC1.COc1ccc(F)c(-c2ccc(CCl)cc2C(C2CC2)N(C)C)c1
InChIInChI=1S/2C33H38FNO4.C20H23ClFNO.2C13H16O3/c2*1-35(2)33(23-11-12-23)30-16-21(8-14-27(30)29-18-25(37-3)13-15-31(29)34)20-39-26-7-5-6-24(17-26)28(22-9-10-22)19-32(36)38-4;1-23(2)20(14-5-6-14)18-10-13(12-21)4-8-16(18)17-11-15(24-3)7-9-19(17)22;2*1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10/h2*5-8,13-18,22-23,28,33H,9-12,19-20H2,1-4H3;4,7-11,14,20H,5-6,12H2,1-3H3;2*2-4,7,9,12,14H,5-6,8H2,1H3/t2*28-,33?;;2*12-/m10.10/s1
InChIKeyUQNOAFOCRAIIHG-OLIGQPJSSA-N
XLogP24.45
TPSA201.53 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001851.73
LogP ≤ 524.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate with MolForge

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Related Compounds

3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598921
methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate
CID 118645828
methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
CID 143788825
methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 160918371
4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
CID 143789135
[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 158661002
(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163
ethyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-[methyl(propan-2-yl)amino]pyrazin-2-yl]methoxy]phenyl]propanoate
CID 118653630
methyl 3-[3-[[4-cyclobutyloxy-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]-3-cyclopropylpropanoate
CID 126584410
3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598961
(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176653292
2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate
CID 158698688

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate (CID 161165932) is 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate is COC(=O)C[C@@H](c1cccc(O)c1)C1CC1.COC(=O)C[C@@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C3CC3)N(C)C)c2)c1)C1CC1.COC(=O)C[C@H](c1cccc(O)c1)C1CC1.COC(=O)C[C@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C3CC3)N(C)C)c2)c1)C1CC1.COc1ccc(F)c(-c2ccc(CCl)cc2C(C2CC2)N(C)C)c1.
What is the InChIKey of 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate?
The InChIKey is UQNOAFOCRAIIHG-OLIGQPJSSA-N. The full InChI is InChI=1S/2C33H38FNO4.C20H23ClFNO.2C13H16O3/c2*1-35(2)33(23-11-12-23)30-16-21(8-14-27(30)29-18-25(37-3)13-15-31(29)34)20-39-26-7-5-6-24(17-26)28(22-9-10-22)19-32(36)38-4;1-23(2)20(14-5-6-14)18-10-13(12-21)4-8-16(18)17-11-15(24-3)7-9-19(17)22;2*1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10/h2*5-8,13-18,22-23,28,33H,9-12,19-20H2,1-4H3;4,7-11,14,20H,5-6,12H2,1-3H3;2*2-4,7,9,12,14H,5-6,8H2,1H3/t2*28-,33?;;2*12-/m10.10/s1.
What are the key properties of 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate?
1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate has a molecular weight of 1851.73 g/mol, XLogP of 24.45, 38 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 161165932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).