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

C23H27FN2O2 — CID 93151567

IUPAC(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O2/c1-3-4-13-25-22(27)21-15-26(23(28)18-7-5-16(2)6-8-18)14-20(21)17-9-11-19(24)12-10-17/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,25,27)/t20-,21+/m0/s1
InChIKeySPSOFPJLDRYVDJ-LEWJYISDSA-N
MW382.48 g/mol
LogP3.91
Rot. Bonds6

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

(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93151567) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is (3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID93151567
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O2/c1-3-4-13-25-22(27)21-15-26(23(28)18-7-5-16(2)6-8-18)14-20(21)17-9-11-19(24)12-10-17/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,25,27)/t20-,21+/m0/s1
InChIKeySPSOFPJLDRYVDJ-LEWJYISDSA-N
XLogP3.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.91
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-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151579
(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 93149659
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151586
1-(4-methylbenzoyl)-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826243
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
(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,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152605
(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150796
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680933
1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42680494
(3S,4S)-1-(4-methylbenzoyl)-4-(2-methylphenyl)-N-propylpyrrolidine-3-carboxamide
CID 93152035

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide (CID 93151567) is (3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide is CCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is SPSOFPJLDRYVDJ-LEWJYISDSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-3-4-13-25-22(27)21-15-26(23(28)18-7-5-16(2)6-8-18)14-20(21)17-9-11-19(24)12-10-17/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,25,27)/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 382.48 g/mol, XLogP of 3.91, 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-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93151567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).