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

C30H34F3N5O3 — CID 66787817

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

N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787817) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787817
• Molecular Formula: C30H34F3N5O3
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.26
• IUPAC Name: N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: Cn1cnc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)cc2)c1
• InChI: InChI=1S/C30H34F3N5O3/c1-37-18-26(35-19-37)20-5-7-22(8-6-20)29(41)12-9-25(10-13-29)38-14-11-24(17-38)36-27(39)16-34-28(40)21-3-2-4-23(15-21)30(31,32)33/h2-8,15,18-19,24-25,41H,9-14,16-17H2,1H3,(H,34,40)(H,36,39)/t24-,25?,29?/m1/s1
• InChIKey: CQDMTRFYNBPILR-XNORXSBBSA-N
• XLogP: 3.86
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	3.86
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-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787817) is N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-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-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cn1cnc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)cc2)c1.

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

The InChIKey is CQDMTRFYNBPILR-XNORXSBBSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-37-18-26(35-19-37)20-5-7-22(8-6-20)29(41)12-9-25(10-13-29)38-14-11-24(17-38)36-27(39)16-34-28(40)21-3-2-4-23(15-21)30(31,32)33/h2-8,15,18-19,24-25,41H,9-14,16-17H2,1H3,(H,34,40)(H,36,39)/t24-,25?,29?/m1/s1.

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

N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 569.63 g/mol, XLogP of 3.86, 7 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-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).