N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C32H35F3N4O4 — CID 11387802

About N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11387802) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11387802
• Molecular Formula: C32H35F3N4O4
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.26
• IUPAC Name: N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ccccc4CO)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H35F3N4O4/c33-32(34,35)24-6-3-5-21(16-24)30(42)37-18-29(41)39-15-12-26(19-39)38-25-10-13-31(43,14-11-25)28-9-8-22(17-36-28)27-7-2-1-4-23(27)20-40/h1-9,16-17,25-26,38,40,43H,10-15,18-20H2,(H,37,42)/t25?,26-,31?/m0/s1
• InChIKey: HXZABLTXXGPFPN-GFKDGEDWSA-N
• XLogP: 4.01
• TPSA: 114.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11387802) is N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ccccc4CO)cn3)CC2)C1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is HXZABLTXXGPFPN-GFKDGEDWSA-N. The full InChI is InChI=1S/C32H35F3N4O4/c33-32(34,35)24-6-3-5-21(16-24)30(42)37-18-29(41)39-15-12-26(19-39)38-25-10-13-31(43,14-11-25)28-9-8-22(17-36-28)27-7-2-1-4-23(27)20-40/h1-9,16-17,25-26,38,40,43H,10-15,18-20H2,(H,37,42)/t25?,26-,31?/m0/s1.

What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 596.65 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11387802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).