4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile

C27H21Cl2F4N3O — CID 143971899

IUPAC4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H21Cl2F4N3O/c1-35(13-17-4-8-21(24(30)10-17)27(31,32)33)25-15-36(26(37)18-5-2-16(12-34)3-6-18)14-20(25)19-7-9-22(28)23(29)11-19/h2-11,20,25H,13-15H2,1H3/t20-,25?/m1/s1
InChIKeyINUQWVWZGBQCIO-VGOKPJQXSA-N
MW550.38 g/mol
LogP6.76
Rot. Bonds5

About 4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile

4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 143971899) has the molecular formula C27H21Cl2F4N3O and a molecular weight of 550.38 g/mol. Its IUPAC name is 4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
PubChem CID143971899
Molecular FormulaC27H21Cl2F4N3O
Molecular Weight550.38 g/mol
Exact Mass549.10
IUPAC Name4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H21Cl2F4N3O/c1-35(13-17-4-8-21(24(30)10-17)27(31,32)33)25-15-36(26(37)18-5-2-16(12-34)3-6-18)14-20(25)19-7-9-22(28)23(29)11-19/h2-11,20,25H,13-15H2,1H3/t20-,25?/m1/s1
InChIKeyINUQWVWZGBQCIO-VGOKPJQXSA-N
XLogP6.76
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.38
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
CID 45280523
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87314139
2H-benzotriazol-5-yl-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 59394863
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
5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 45280741
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 59394860
(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 59312412
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 87313863
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 45280738
[(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]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 59394844

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile (CID 143971899) is 4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile is CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is INUQWVWZGBQCIO-VGOKPJQXSA-N. The full InChI is InChI=1S/C27H21Cl2F4N3O/c1-35(13-17-4-8-21(24(30)10-17)27(31,32)33)25-15-36(26(37)18-5-2-16(12-34)3-6-18)14-20(25)19-7-9-22(28)23(29)11-19/h2-11,20,25H,13-15H2,1H3/t20-,25?/m1/s1.
What are the key properties of 4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile?
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 550.38 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 143971899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).