4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride

C68H49ClF18N2O5S — CID 161269578

IUPAC4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride
SMILESCC(C)(C)S(=O)C[C@](Cc1ccccc1)(c1ccc(C#N)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.N#Cc1ccc([C@](CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1.O=C(Cl)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C32H20F9NO2.C28H26F5NO2S.C8H3ClF4O/c33-24-13-23(14-25(15-24)44-32(40,41)29(35)36)30(16-19-4-2-1-3-5-19,22-9-6-20(18-42)7-10-22)17-28(43)21-8-11-27(34)26(12-21)31(37,38)39;1-26(2,3)37(35)18-27(16-19-7-5-4-6-8-19,21-11-9-20(17-34)10-12-21)22-13-23(29)15-24(14-22)36-28(32,33)25(30)31;9-7(14)4-1-2-6(10)5(3-4)8(11,12)13/h1-15,29H,16-17H2;4-15,25H,16,18H2,1-3H3;1-3H/t30-;27-,37?;/m11./s1
InChIKeyVDQFKDULGKAJKW-HKLHJZQESA-N
MW1383.63 g/mol
LogP19.13
Rot. Bonds20

About 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride

4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride (PubChem CID 161269578) has the molecular formula C68H49ClF18N2O5S and a molecular weight of 1383.63 g/mol. Its IUPAC name is 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride
PubChem CID161269578
Molecular FormulaC68H49ClF18N2O5S
Molecular Weight1383.63 g/mol
Exact Mass1382.28
IUPAC Name4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride
SMILESCC(C)(C)S(=O)C[C@](Cc1ccccc1)(c1ccc(C#N)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.N#Cc1ccc([C@](CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1.O=C(Cl)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C32H20F9NO2.C28H26F5NO2S.C8H3ClF4O/c33-24-13-23(14-25(15-24)44-32(40,41)29(35)36)30(16-19-4-2-1-3-5-19,22-9-6-20(18-42)7-10-22)17-28(43)21-8-11-27(34)26(12-21)31(37,38)39;1-26(2,3)37(35)18-27(16-19-7-5-4-6-8-19,21-11-9-20(17-34)10-12-21)22-13-23(29)15-24(14-22)36-28(32,33)25(30)31;9-7(14)4-1-2-6(10)5(3-4)8(11,12)13/h1-15,29H,16-17H2;4-15,25H,16,18H2,1-3H3;1-3H/t30-;27-,37?;/m11./s1
InChIKeyVDQFKDULGKAJKW-HKLHJZQESA-N
XLogP19.13
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001383.63
LogP ≤ 519.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride with MolForge

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Related Compounds

5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid
CID 159159983
methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate
CID 159722722
N-[(1R)-1-[4-(aminomethyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1R)-1-(4-cyanophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;methanol
CID 162170801
N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 23582867
4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 74065243
(4R)-4-(4-fluorophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide
CID 140553232
4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide
CID 59459271
N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 23581893
N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 59459208
(4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide
CID 140555719
5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid
CID 59541204
2-chloro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methylpyridine-4-carboxamide
CID 59459004

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride (CID 161269578) is 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride is CC(C)(C)S(=O)C[C@](Cc1ccccc1)(c1ccc(C#N)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.N#Cc1ccc([C@](CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1.O=C(Cl)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride?
The InChIKey is VDQFKDULGKAJKW-HKLHJZQESA-N. The full InChI is InChI=1S/C32H20F9NO2.C28H26F5NO2S.C8H3ClF4O/c33-24-13-23(14-25(15-24)44-32(40,41)29(35)36)30(16-19-4-2-1-3-5-19,22-9-6-20(18-42)7-10-22)17-28(43)21-8-11-27(34)26(12-21)31(37,38)39;1-26(2,3)37(35)18-27(16-19-7-5-4-6-8-19,21-11-9-20(17-34)10-12-21)22-13-23(29)15-24(14-22)36-28(32,33)25(30)31;9-7(14)4-1-2-6(10)5(3-4)8(11,12)13/h1-15,29H,16-17H2;4-15,25H,16,18H2,1-3H3;1-3H/t30-;27-,37?;/m11./s1.
What are the key properties of 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride?
4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride has a molecular weight of 1383.63 g/mol, XLogP of 19.13, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-tert-butylsulfinyl-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropan-2-yl]benzonitrile;4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1-phenylbutan-2-yl]benzonitrile;4-fluoro-3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 161269578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).