N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H33F3N4O4 — CID 69364826

About N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69364826) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69364826
• Molecular Formula: C28H33F3N4O4
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CNC(=O)c1ccc(C2(O)CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)cc1
• InChI: InChI=1S/C28H33F3N4O4/c1-32-24(37)18-5-7-21(8-6-18)27(39)11-9-20(10-12-27)26(13-14-33-17-26)35-23(36)16-34-25(38)19-3-2-4-22(15-19)28(29,30)31/h2-8,15,20,33,39H,9-14,16-17H2,1H3,(H,32,37)(H,34,38)(H,35,36)/t20?,26-,27?/m0/s1
• InChIKey: AUMWTYRCPYUVDC-QPVOUHOYSA-N
• XLogP: 2.72
• TPSA: 119.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69364826) is N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CNC(=O)c1ccc(C2(O)CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)cc1.

What is the InChIKey of N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is AUMWTYRCPYUVDC-QPVOUHOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-32-24(37)18-5-7-21(8-6-18)27(39)11-9-20(10-12-27)26(13-14-33-17-26)35-23(36)16-34-25(38)19-3-2-4-22(15-19)28(29,30)31/h2-8,15,20,33,39H,9-14,16-17H2,1H3,(H,32,37)(H,34,38)(H,35,36)/t20?,26-,27?/m0/s1.

What are the key properties of N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 546.59 g/mol, XLogP of 2.72, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69364826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).