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

C29H36F3N3O4 — CID 66787544

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

N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787544) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787544
• Molecular Formula: C29H36F3N3O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(C)(O)c1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
• InChI: InChI=1S/C29H36F3N3O4/c1-27(2,38)20-6-8-21(9-7-20)28(39)13-10-24(11-14-28)35-15-12-23(18-35)34-25(36)17-33-26(37)19-4-3-5-22(16-19)29(30,31)32/h3-9,16,23-24,38-39H,10-15,17-18H2,1-2H3,(H,33,37)(H,34,36)/t23-,24?,28?/m1/s1
• InChIKey: NJNVQRAGFIISCK-QXIWCURZSA-N
• XLogP: 3.68
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787544) is N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(C)(O)c1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1.

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

The InChIKey is NJNVQRAGFIISCK-QXIWCURZSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-27(2,38)20-6-8-21(9-7-20)28(39)13-10-24(11-14-28)35-15-12-23(18-35)34-25(36)17-33-26(37)19-4-3-5-22(16-19)29(30,31)32/h3-9,16,23-24,38-39H,10-15,17-18H2,1-2H3,(H,33,37)(H,34,36)/t23-,24?,28?/m1/s1.

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

N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 547.62 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).