(3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C19H15Cl2F3N2O2 — CID 166899007

IUPAC(3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CN1
InChIInChI=1S/C19H15Cl2F3N2O2/c20-13-4-1-10(2-5-13)17(26-18(28)12-8-16(27)25-9-12)11-3-6-15(21)14(7-11)19(22,23)24/h1-7,12,17H,8-9H2,(H,25,27)(H,26,28)/t12-,17?/m0/s1
InChIKeyXJXRTLFZLXTGAR-WHUIICBVSA-N
MW431.24 g/mol
LogP4.35
Rot. Bonds4

About (3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 166899007) has the molecular formula C19H15Cl2F3N2O2 and a molecular weight of 431.24 g/mol. Its IUPAC name is (3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID166899007
Molecular FormulaC19H15Cl2F3N2O2
Molecular Weight431.24 g/mol
Exact Mass430.05
IUPAC Name(3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CN1
InChIInChI=1S/C19H15Cl2F3N2O2/c20-13-4-1-10(2-5-13)17(26-18(28)12-8-16(27)25-9-12)11-3-6-15(21)14(7-11)19(22,23)24/h1-7,12,17H,8-9H2,(H,25,27)(H,26,28)/t12-,17?/m0/s1
InChIKeyXJXRTLFZLXTGAR-WHUIICBVSA-N
XLogP4.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520714
N-[2-(2-chlorophenyl)ethyl]-1-cyclohexyl-5-oxo-3-pyrrolidinecarboxamide
CID 2926616
1-benzyl-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4880709
(3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 166899009
(3S)-N-[(4-chlorophenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166899084
1-benzyl-N-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4877450
US20230312528, Example 17A
CID 162520837
US11802122, Example 17A
CID 162520874
N-[2-(4-chlorophenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4129974
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57392441
N-[1-(4-chlorophenyl)-2,2-difluoroethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57401145
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 42630197

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 166899007) is (3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CN1.
What is the InChIKey of (3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XJXRTLFZLXTGAR-WHUIICBVSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O2/c20-13-4-1-10(2-5-13)17(26-18(28)12-8-16(27)25-9-12)11-3-6-15(21)14(7-11)19(22,23)24/h1-7,12,17H,8-9H2,(H,25,27)(H,26,28)/t12-,17?/m0/s1.
What are the key properties of (3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 431.24 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 166899007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).