(2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

C22H31FN2O2 — CID 166843620

IUPAC(2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESC[C@H](CCC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H31FN2O2/c1-16(9-10-17-6-3-2-4-7-17)24-21(26)20-8-5-15-25(20)22(27)18-11-13-19(23)14-12-18/h11-14,16-17,20H,2-10,15H2,1H3,(H,24,26)/t16-,20+/m1/s1
InChIKeyLKHCHZUHPGRVRM-UZLBHIALSA-N
MW374.50 g/mol
LogP4.30
Rot. Bonds6

About (2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

(2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 166843620) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is (2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID166843620
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Name(2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESC[C@H](CCC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H31FN2O2/c1-16(9-10-17-6-3-2-4-7-17)24-21(26)20-8-5-15-25(20)22(27)18-11-13-19(23)14-12-18/h11-14,16-17,20H,2-10,15H2,1H3,(H,24,26)/t16-,20+/m1/s1
InChIKeyLKHCHZUHPGRVRM-UZLBHIALSA-N
XLogP4.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-decan-2-yl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 166843631
(2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide
CID 177221945
1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50829892
(2R)-1-(4-fluorobenzoyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxamide
CID 92664975
N-(3,5-dimethylphenyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 46745579
3-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119220587
N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 170431803
ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 54117354
1-(3,5-dichlorobenzoyl)-N-(4-hydroxybutan-2-yl)pyrrolidine-2-carboxamide
CID 71847723
1-(4-fluorobenzoyl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 46756299
1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
CID 86803364
(2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide
CID 98773325

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (CID 166843620) is (2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is C[C@H](CCC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is LKHCHZUHPGRVRM-UZLBHIALSA-N. The full InChI is InChI=1S/C22H31FN2O2/c1-16(9-10-17-6-3-2-4-7-17)24-21(26)20-8-5-15-25(20)22(27)18-11-13-19(23)14-12-18/h11-14,16-17,20H,2-10,15H2,1H3,(H,24,26)/t16-,20+/m1/s1.
What are the key properties of (2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 374.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166843620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).