[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone

C26H23ClF4N2O — CID 59394810

IUPAC[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)c2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClF4N2O/c1-32(14-17-7-12-22(23(28)13-17)26(29,30)31)24-16-33(25(34)19-5-3-2-4-6-19)15-21(24)18-8-10-20(27)11-9-18/h2-13,21,24H,14-16H2,1H3/t21-,24+/m1/s1
InChIKeyJFRZGKJLPMBRMQ-QPPBQGQZSA-N
MW490.93 g/mol
LogP6.24
Rot. Bonds5

About [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone

[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 59394810) has the molecular formula C26H23ClF4N2O and a molecular weight of 490.93 g/mol. Its IUPAC name is [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID59394810
Molecular FormulaC26H23ClF4N2O
Molecular Weight490.93 g/mol
Exact Mass490.14
IUPAC Name[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)c2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClF4N2O/c1-32(14-17-7-12-22(23(28)13-17)26(29,30)31)24-16-33(25(34)19-5-3-2-4-6-19)15-21(24)18-8-10-20(27)11-9-18/h2-13,21,24H,14-16H2,1H3/t21-,24+/m1/s1
InChIKeyJFRZGKJLPMBRMQ-QPPBQGQZSA-N
XLogP6.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.93
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2H-benzotriazol-5-yl-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 59394863
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87314139
(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 59312412
1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 143971883
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 45280689
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 59394844
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 87313937
5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 45280741
[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 143971867
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 59394860
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 45280738

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone (CID 59394810) is [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)c2ccccc2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is JFRZGKJLPMBRMQ-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H23ClF4N2O/c1-32(14-17-7-12-22(23(28)13-17)26(29,30)31)24-16-33(25(34)19-5-3-2-4-6-19)15-21(24)18-8-10-20(27)11-9-18/h2-13,21,24H,14-16H2,1H3/t21-,24+/m1/s1.
What are the key properties of [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone?
[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 490.93 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 59394810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).