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

C32H35F3N4O4 — CID 66787274

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

N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787274) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787274
• Molecular Formula: C32H35F3N4O4
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.26
• IUPAC Name: N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cccc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1
• InChI: InChI=1S/C32H35F3N4O4/c1-43-27-7-3-4-21(17-27)23-8-9-28(36-18-23)31(42)13-10-26(11-14-31)39-15-12-25(20-39)38-29(40)19-37-30(41)22-5-2-6-24(16-22)32(33,34)35/h2-9,16-18,25-26,42H,10-15,19-20H2,1H3,(H,37,41)(H,38,40)/t25-,26?,31?/m1/s1
• InChIKey: UNVHCLFXCZTUCW-ANTXIRGESA-N
• XLogP: 4.53
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• 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	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787274) is N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1cccc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1.

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

The InChIKey is UNVHCLFXCZTUCW-ANTXIRGESA-N. The full InChI is InChI=1S/C32H35F3N4O4/c1-43-27-7-3-4-21(17-27)23-8-9-28(36-18-23)31(42)13-10-26(11-14-31)39-15-12-25(20-39)38-29(40)19-37-30(41)22-5-2-6-24(16-22)32(33,34)35/h2-9,16-18,25-26,42H,10-15,19-20H2,1H3,(H,37,41)(H,38,40)/t25-,26?,31?/m1/s1.

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

N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 596.65 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).