N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C31H42F3N5O2 — CID 164942974

About N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 164942974) has the molecular formula C31H42F3N5O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 164942974
• Molecular Formula: C31H42F3N5O2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.33
• IUPAC Name: N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• SMILES: CN(CC(CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C1CCCCC1
• InChI: InChI=1S/C31H42F3N5O2/c1-38(23-12-3-2-4-13-23)20-22(18-29(40)35-21-10-9-11-21)36-30(41)27-19-28(39(37-27)24-14-5-6-15-24)25-16-7-8-17-26(25)31(32,33)34/h7-8,16-17,19,21-24H,2-6,9-15,18,20H2,1H3,(H,35,40)(H,36,41)
• InChIKey: RWODEYLUMOIASA-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 164942974) is N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CN(CC(CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C1CCCCC1.

What is the InChIKey of N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The InChIKey is RWODEYLUMOIASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N5O2/c1-38(23-12-3-2-4-13-23)20-22(18-29(40)35-21-10-9-11-21)36-30(41)27-19-28(39(37-27)24-14-5-6-15-24)25-16-7-8-17-26(25)31(32,33)34/h7-8,16-17,19,21-24H,2-6,9-15,18,20H2,1H3,(H,35,40)(H,36,41).

What are the key properties of N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 573.70 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclobutylamino)-1-[cyclohexyl(methyl)amino]-4-oxobutan-2-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 164942974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).