N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C19H16ClF3N2O3 — CID 130304860

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc(C(F)F)cc2)C1=O
InChIInChI=1S/C19H16ClF3N2O3/c20-13-7-11(8-14(21)9-13)10-24-17(26)19(28)5-6-25(18(19)27)15-3-1-12(2-4-15)16(22)23/h1-4,7-9,16,28H,5-6,10H2,(H,24,26)
InChIKeyXAWOHPVPBHARFN-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.20
Rot. Bonds5

About N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 130304860) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID130304860
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc(C(F)F)cc2)C1=O
InChIInChI=1S/C19H16ClF3N2O3/c20-13-7-11(8-14(21)9-13)10-24-17(26)19(28)5-6-25(18(19)27)15-3-1-12(2-4-15)16(22)23/h1-4,7-9,16,28H,5-6,10H2,(H,24,26)
InChIKeyXAWOHPVPBHARFN-UHFFFAOYSA-N
XLogP3.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 130304860) is N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc(C(F)F)cc2)C1=O.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is XAWOHPVPBHARFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c20-13-7-11(8-14(21)9-13)10-24-17(26)19(28)5-6-25(18(19)27)15-3-1-12(2-4-15)16(22)23/h1-4,7-9,16,28H,5-6,10H2,(H,24,26).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 412.80 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 130304860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).