(3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C18H16ClFN2O3 — CID 7258679

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)CC2=O)cc1
InChIInChI=1S/C18H16ClFN2O3/c1-25-14-5-3-13(4-6-14)22-10-11(8-17(22)23)18(24)21-12-2-7-16(20)15(19)9-12/h2-7,9,11H,8,10H2,1H3,(H,21,24)/t11-/m0/s1
InChIKeyROZSHSNHZDCEQP-NSHDSACASA-N
MW362.79 g/mol
LogP3.48
Rot. Bonds4

About (3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 7258679) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID7258679
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)CC2=O)cc1
InChIInChI=1S/C18H16ClFN2O3/c1-25-14-5-3-13(4-6-14)22-10-11(8-17(22)23)18(24)21-12-2-7-16(20)15(19)9-12/h2-7,9,11H,8,10H2,1H3,(H,21,24)/t11-/m0/s1
InChIKeyROZSHSNHZDCEQP-NSHDSACASA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 7258679) is (3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)CC2=O)cc1.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ROZSHSNHZDCEQP-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c1-25-14-5-3-13(4-6-14)22-10-11(8-17(22)23)18(24)21-12-2-7-16(20)15(19)9-12/h2-7,9,11H,8,10H2,1H3,(H,21,24)/t11-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 362.79 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7258679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).