N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H36F3N5O3 — CID 174630443

About N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 174630443) has the molecular formula C28H36F3N5O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 174630443
• Molecular Formula: C28H36F3N5O3
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.28
• IUPAC Name: N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCCCC1CC(O)(c2cnccn2)CCC1N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C28H36F3N5O3/c1-2-3-5-20-15-27(39,24-16-32-11-12-33-24)10-8-23(20)35-22-9-13-36(18-22)25(37)17-34-26(38)19-6-4-7-21(14-19)28(29,30)31/h4,6-7,11-12,14,16,20,22-23,35,39H,2-3,5,8-10,13,15,17-18H2,1H3,(H,34,38)/t20?,22-,23?,27?/m0/s1
• InChIKey: ZENIAKWHPIMQJD-OJPCTCODSA-N
• XLogP: 3.66
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 174630443) is N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCCC1CC(O)(c2cnccn2)CCC1N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is ZENIAKWHPIMQJD-OJPCTCODSA-N. The full InChI is InChI=1S/C28H36F3N5O3/c1-2-3-5-20-15-27(39,24-16-32-11-12-33-24)10-8-23(20)35-22-9-13-36(18-22)25(37)17-34-26(38)19-6-4-7-21(14-19)28(29,30)31/h4,6-7,11-12,14,16,20,22-23,35,39H,2-3,5,8-10,13,15,17-18H2,1H3,(H,34,38)/t20?,22-,23?,27?/m0/s1.

What are the key properties of N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 547.62 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 174630443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).