(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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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).