N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H36F3N3O4 — CID 69366164

About N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69366164) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69366164
• Molecular Formula: C29H36F3N3O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(O)Cc1ccc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
• InChI: InChI=1S/C29H36F3N3O4/c1-19(36)15-20-5-7-22(8-6-20)28(39)12-9-25(10-13-28)35-14-11-24(18-35)34-26(37)17-33-27(38)21-3-2-4-23(16-21)29(30,31)32/h2-8,16,19,24-25,36,39H,9-15,17-18H2,1H3,(H,33,38)(H,34,37)
• InChIKey: DLXDJUSCOHLGQY-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69366164) is N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(O)Cc1ccc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1.

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

The InChIKey is DLXDJUSCOHLGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-19(36)15-20-5-7-22(8-6-20)28(39)12-9-25(10-13-28)35-14-11-24(18-35)34-26(37)17-33-27(38)21-3-2-4-23(16-21)29(30,31)32/h2-8,16,19,24-25,36,39H,9-15,17-18H2,1H3,(H,33,38)(H,34,37).

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

N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 547.62 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69366164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).