N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H35F3N4O4 — CID 67011214

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

N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 67011214) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 67011214
• Molecular Formula: C28H35F3N4O4
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.26
• IUPAC Name: N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(O)C[C@@H]1C[C@H](NC2CCC(O)(c3ccccn3)CC2)CN1C(=O)CNC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H35F3N4O4/c1-18(36)13-23-15-22(34-21-8-10-27(39,11-9-21)24-7-2-3-12-32-24)17-35(23)25(37)16-33-26(38)19-5-4-6-20(14-19)28(29,30)31/h2-7,12,14,18,21-23,34,36,39H,8-11,13,15-17H2,1H3,(H,33,38)/t18?,21?,22-,23+,27?/m0/s1
• InChIKey: RJCNLUKSVLSXTC-HNBIBGOTSA-N
• XLogP: 2.99
• TPSA: 114.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 67011214) is N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(O)C[C@@H]1C[C@H](NC2CCC(O)(c3ccccn3)CC2)CN1C(=O)CNC(=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is RJCNLUKSVLSXTC-HNBIBGOTSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-18(36)13-23-15-22(34-21-8-10-27(39,11-9-21)24-7-2-3-12-32-24)17-35(23)25(37)16-33-26(38)19-5-4-6-20(14-19)28(29,30)31/h2-7,12,14,18,21-23,34,36,39H,8-11,13,15-17H2,1H3,(H,33,38)/t18?,21?,22-,23+,27?/m0/s1.

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

N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 548.61 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67011214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).