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

C32H35F3N4O3 — CID 66787607

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

N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787607) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787607
• Molecular Formula: C32H35F3N4O3
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.27
• IUPAC Name: N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(c3ccc(C(O)c4cccnc4)cc3)CC2)C1
• InChI: InChI=1S/C32H35F3N4O3/c33-32(34,35)26-5-1-3-24(17-26)31(42)37-19-29(40)38-27-14-16-39(20-27)28-12-10-22(11-13-28)21-6-8-23(9-7-21)30(41)25-4-2-15-36-18-25/h1-9,15,17-18,22,27-28,30,41H,10-14,16,19-20H2,(H,37,42)(H,38,40)/t22?,27-,28?,30?/m1/s1
• InChIKey: QBDRJATXOIZIRU-ZRBPSXSDSA-N
• XLogP: 4.83
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787607) is N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(c3ccc(C(O)c4cccnc4)cc3)CC2)C1.

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

The InChIKey is QBDRJATXOIZIRU-ZRBPSXSDSA-N. The full InChI is InChI=1S/C32H35F3N4O3/c33-32(34,35)26-5-1-3-24(17-26)31(42)37-19-29(40)38-27-14-16-39(20-27)28-12-10-22(11-13-28)21-6-8-23(9-7-21)30(41)25-4-2-15-36-18-25/h1-9,15,17-18,22,27-28,30,41H,10-14,16,19-20H2,(H,37,42)(H,38,40)/t22?,27-,28?,30?/m1/s1.

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

N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 580.65 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).