(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide

C22H24ClFN2O2 — CID 93151579

IUPAC(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24ClFN2O2/c1-2-3-12-25-21(27)20-14-26(22(28)16-4-8-17(23)9-5-16)13-19(20)15-6-10-18(24)11-7-15/h4-11,19-20H,2-3,12-14H2,1H3,(H,25,27)/t19-,20+/m0/s1
InChIKeyPFXARQHRZJYGDZ-VQTJNVASSA-N
MW402.90 g/mol
LogP4.25
Rot. Bonds6

About (3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 93151579) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is (3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
PubChem CID93151579
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24ClFN2O2/c1-2-3-12-25-21(27)20-14-26(22(28)16-4-8-17(23)9-5-16)13-19(20)15-6-10-18(24)11-7-15/h4-11,19-20H,2-3,12-14H2,1H3,(H,25,27)/t19-,20+/m0/s1
InChIKeyPFXARQHRZJYGDZ-VQTJNVASSA-N
XLogP4.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151567
(3S,4S)-1-(4-chlorobenzoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide
CID 93148484
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151586
(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 93149659
(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93151637
(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150775
(3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148423
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680933
(3S,4S)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149892
1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680230
(4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 145434439
(3S,4S)-3-N,4-N-bis[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-1-[4-[(3S,4S)-4-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-3-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 171353259

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide (CID 93151579) is (3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide is CCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is PFXARQHRZJYGDZ-VQTJNVASSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c1-2-3-12-25-21(27)20-14-26(22(28)16-4-8-17(23)9-5-16)13-19(20)15-6-10-18(24)11-7-15/h4-11,19-20H,2-3,12-14H2,1H3,(H,25,27)/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 402.90 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93151579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).