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

C18H15Cl2FN2O2 — CID 166899009

IUPAC(3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(F)c(Cl)c2)CN1
InChIInChI=1S/C18H15Cl2FN2O2/c19-13-4-1-10(2-5-13)17(11-3-6-15(21)14(20)7-11)23-18(25)12-8-16(24)22-9-12/h1-7,12,17H,8-9H2,(H,22,24)(H,23,25)/t12-,17?/m0/s1
InChIKeyIFSUMAIZBYPPJM-WHUIICBVSA-N
MW381.23 g/mol
LogP3.47
Rot. Bonds4

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

(3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 166899009) has the molecular formula C18H15Cl2FN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID166899009
Molecular FormulaC18H15Cl2FN2O2
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name(3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(F)c(Cl)c2)CN1
InChIInChI=1S/C18H15Cl2FN2O2/c19-13-4-1-10(2-5-13)17(11-3-6-15(21)14(20)7-11)23-18(25)12-8-16(24)22-9-12/h1-7,12,17H,8-9H2,(H,22,24)(H,23,25)/t12-,17?/m0/s1
InChIKeyIFSUMAIZBYPPJM-WHUIICBVSA-N
XLogP3.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-N-((R)-(3-chloro-4-fluorophenyl)(4-chlorophenyl)methyl)-2-oxooxazolidine-5-carboxamide and (S)-N-((S)-(3-chloro-4-fluorophenyl)(4-chlorophenyl)methyl)-2-oxooxazolidine-5-carboxamide
CID 162520694
N-[2-(2-chlorophenyl)ethyl]-1-cyclohexyl-5-oxo-3-pyrrolidinecarboxamide
CID 2926616
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448660
1-benzyl-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4880709
N-((S)-1-(2-(1-((3R,4S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-4-carbonyl)piperidin-4-yl)-5-chlorophenyl)propyl)acetamide
CID 11555886
(3S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166899007
(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 61
CID 162509632
N,N'-bis[(4-chlorophenyl)methyl]propanediamide
CID 2404770
N-[2-(4-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 3612505
N-[2-(4-chlorophenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4129974

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 166899009) is (3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(F)c(Cl)c2)CN1.
What is the InChIKey of (3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IFSUMAIZBYPPJM-WHUIICBVSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2/c19-13-4-1-10(2-5-13)17(11-3-6-15(21)14(20)7-11)23-18(25)12-8-16(24)22-9-12/h1-7,12,17H,8-9H2,(H,22,24)(H,23,25)/t12-,17?/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 381.23 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 166899009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).