N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide

C27H35FN4O3S — CID 23964370

IUPACN-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
SMILESCC(C)CN(C(=O)c1cccs1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H35FN4O3S/c1-17(2)15-31(27(35)24-4-3-13-36-24)22-14-23(25(33)30-21-11-9-20(29)10-12-21)32(16-22)26(34)18-5-7-19(28)8-6-18/h3-8,13,17,20-23H,9-12,14-16,29H2,1-2H3,(H,30,33)
InChIKeyZEXMLNDAMXUZGA-UHFFFAOYSA-N
MW514.67 g/mol
LogP3.65
Rot. Bonds7

About N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23964370) has the molecular formula C27H35FN4O3S and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
PubChem CID23964370
Molecular FormulaC27H35FN4O3S
Molecular Weight514.67 g/mol
Exact Mass514.24
IUPAC NameN-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
SMILESCC(C)CN(C(=O)c1cccs1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H35FN4O3S/c1-17(2)15-31(27(35)24-4-3-13-36-24)22-14-23(25(33)30-21-11-9-20(29)10-12-21)32(16-22)26(34)18-5-7-19(28)8-6-18/h3-8,13,17,20-23H,9-12,14-16,29H2,1-2H3,(H,30,33)
InChIKeyZEXMLNDAMXUZGA-UHFFFAOYSA-N
XLogP3.65
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23991649
N-(4-aminocyclohexyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23876008
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
CID 23964594
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23795452
(2R)-N-(4-aminocyclohexyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23933625
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 23797419
N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23878610
N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23737421
N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23966783
N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23762259
N-(4-aminocyclohexyl)-4-[benzyl(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23851007
(2R)-N-(4-aminocyclohexyl)-4-[benzyl(2-methoxyethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23793454

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide (CID 23964370) is N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide is CC(C)CN(C(=O)c1cccs1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is ZEXMLNDAMXUZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O3S/c1-17(2)15-31(27(35)24-4-3-13-36-24)22-14-23(25(33)30-21-11-9-20(29)10-12-21)32(16-22)26(34)18-5-7-19(28)8-6-18/h3-8,13,17,20-23H,9-12,14-16,29H2,1-2H3,(H,30,33).
What are the key properties of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23964370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).