N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

C48H55F3N8O4 — CID 142280045

About N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 142280045) has the molecular formula C48H55F3N8O4 and a molecular weight of 865.01 g/mol. Its IUPAC name is N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 142280045
• Molecular Formula: C48H55F3N8O4
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.43
• IUPAC Name: N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
• SMILES: COc1ccc(-c2[nH]c(CCn3ccnc3C3CCC(CNC(=O)c4cc(C)[nH]c4-c4ccc(OC(F)(F)F)cc4)CC3)cc2C(=O)NCC2CCC(c3nccn3C)CC2)cc1
• InChI: InChI=1S/C48H55F3N8O4/c1-30-26-40(42(56-30)33-14-18-39(19-15-33)63-48(49,50)51)46(60)54-28-32-6-10-36(11-7-32)45-53-22-25-59(45)23-20-37-27-41(43(57-37)34-12-16-38(62-3)17-13-34)47(61)55-29-31-4-8-35(9-5-31)44-52-21-24-58(44)2/h12-19,21-22,24-27,31-32,35-36,56-57H,4-11,20,23,28-29H2,1-3H3,(H,54,60)(H,55,61)
• InChIKey: BIVSALKMJOCTRH-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 143.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.01
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 142280045) is N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is COc1ccc(-c2[nH]c(CCn3ccnc3C3CCC(CNC(=O)c4cc(C)[nH]c4-c4ccc(OC(F)(F)F)cc4)CC3)cc2C(=O)NCC2CCC(c3nccn3C)CC2)cc1.

What is the InChIKey of N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

The InChIKey is BIVSALKMJOCTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F3N8O4/c1-30-26-40(42(56-30)33-14-18-39(19-15-33)63-48(49,50)51)46(60)54-28-32-6-10-36(11-7-32)45-53-22-25-59(45)23-20-37-27-41(43(57-37)34-12-16-38(62-3)17-13-34)47(61)55-29-31-4-8-35(9-5-31)44-52-21-24-58(44)2/h12-19,21-22,24-27,31-32,35-36,56-57H,4-11,20,23,28-29H2,1-3H3,(H,54,60)(H,55,61).

What are the key properties of N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 865.01 g/mol, XLogP of 9.47, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[1-[2-[5-(4-methoxyphenyl)-4-[[4-(1-methylimidazol-2-yl)cyclohexyl]methylcarbamoyl]-1H-pyrrol-2-yl]ethyl]imidazol-2-yl]cyclohexyl]methyl]-5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142280045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).