(3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide

C18H15ClF2N2O3 — CID 56959667

IUPAC(3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCc1c(F)ccc(Cl)c1F)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C18H15ClF2N2O3/c19-13-6-7-14(20)12(15(13)21)10-22-16(24)18(26)8-9-23(17(18)25)11-4-2-1-3-5-11/h1-7,26H,8-10H2,(H,22,24)/t18-/m0/s1
InChIKeyCKINMUQLTCXABE-SFHVURJKSA-N
MW380.78 g/mol
LogP2.40
Rot. Bonds4

About (3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 56959667) has the molecular formula C18H15ClF2N2O3 and a molecular weight of 380.78 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID56959667
Molecular FormulaC18H15ClF2N2O3
Molecular Weight380.78 g/mol
Exact Mass380.07
IUPAC Name(3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCc1c(F)ccc(Cl)c1F)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C18H15ClF2N2O3/c19-13-6-7-14(20)12(15(13)21)10-22-16(24)18(26)8-9-23(17(18)25)11-4-2-1-3-5-11/h1-7,26H,8-10H2,(H,22,24)/t18-/m0/s1
InChIKeyCKINMUQLTCXABE-SFHVURJKSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide (CID 56959667) is (3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide is O=C(NCc1c(F)ccc(Cl)c1F)[C@@]1(O)CCN(c2ccccc2)C1=O.
What is the InChIKey of (3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is CKINMUQLTCXABE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15ClF2N2O3/c19-13-6-7-14(20)12(15(13)21)10-22-16(24)18(26)8-9-23(17(18)25)11-4-2-1-3-5-11/h1-7,26H,8-10H2,(H,22,24)/t18-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 380.78 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 56959667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).