1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide

C22H22ClFN2O3 — CID 86897729

IUPAC1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1(c2ccc(F)cc2)CCOCC1)C1CC(=O)N(c2ccccc2Cl)C1
InChIInChI=1S/C22H22ClFN2O3/c23-18-3-1-2-4-19(18)26-14-15(13-20(26)27)21(28)25-22(9-11-29-12-10-22)16-5-7-17(24)8-6-16/h1-8,15H,9-14H2,(H,25,28)
InChIKeyBLMOCUDFAVOKQY-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.65
Rot. Bonds4

About 1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide

1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 86897729) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID86897729
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1(c2ccc(F)cc2)CCOCC1)C1CC(=O)N(c2ccccc2Cl)C1
InChIInChI=1S/C22H22ClFN2O3/c23-18-3-1-2-4-19(18)26-14-15(13-20(26)27)21(28)25-22(9-11-29-12-10-22)16-5-7-17(24)8-6-16/h1-8,15H,9-14H2,(H,25,28)
InChIKeyBLMOCUDFAVOKQY-UHFFFAOYSA-N
XLogP3.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(2-chlorophenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 804381
1-(2-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 51159436
(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 51895433
(3S)-1-(2,3-dichlorophenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529079
(2R)-N-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 129402235
(3S)-1-(2-chlorophenyl)-N-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40569550
(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42579807
(3R)-1-(3-chloro-2-methylphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523156
N-(4-acetamidophenyl)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2951564
(3R)-1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 26644337
(3S)-1-(2-chlorophenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 8832147
(3S)-1-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40569551

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide (CID 86897729) is 1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide is O=C(NC1(c2ccc(F)cc2)CCOCC1)C1CC(=O)N(c2ccccc2Cl)C1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BLMOCUDFAVOKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c23-18-3-1-2-4-19(18)26-14-15(13-20(26)27)21(28)25-22(9-11-29-12-10-22)16-5-7-17(24)8-6-16/h1-8,15H,9-14H2,(H,25,28).
What are the key properties of 1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide?
1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 416.88 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 86897729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).