N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H31F3N6O3 — CID 66787224

About N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787224) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787224
• Molecular Formula: C28H31F3N6O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.24
• IUPAC Name: N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)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(O)(c3ccc(-n4ccnc4)nc3)CC2)C1
• InChI: InChI=1S/C28H31F3N6O3/c29-28(30,31)20-3-1-2-19(14-20)26(39)34-16-25(38)35-22-8-12-36(17-22)23-6-9-27(40,10-7-23)21-4-5-24(33-15-21)37-13-11-32-18-37/h1-5,11,13-15,18,22-23,40H,6-10,12,16-17H2,(H,34,39)(H,35,38)/t22-,23?,27?/m1/s1
• InChIKey: UFHRPEWGAGEPJH-WXFIPNSDSA-N
• XLogP: 3.04
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787224) is N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)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(O)(c3ccc(-n4ccnc4)nc3)CC2)C1.

What is the InChIKey of N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is UFHRPEWGAGEPJH-WXFIPNSDSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c29-28(30,31)20-3-1-2-19(14-20)26(39)34-16-25(38)35-22-8-12-36(17-22)23-6-9-27(40,10-7-23)21-4-5-24(33-15-21)37-13-11-32-18-37/h1-5,11,13-15,18,22-23,40H,6-10,12,16-17H2,(H,34,39)(H,35,38)/t22-,23?,27?/m1/s1.

What are the key properties of N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 556.59 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).