N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

C29H27F4N3O2 — CID 142279952

About N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 142279952) has the molecular formula C29H27F4N3O2 and a molecular weight of 525.55 g/mol. Its IUPAC name is N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 142279952
• Molecular Formula: C29H27F4N3O2
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.20
• IUPAC Name: N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCC2CCC(c3ccnc4ccc(F)cc34)CC2)c(-c2ccccc2OC(F)(F)F)[nH]1
• InChI: InChI=1S/C29H27F4N3O2/c1-17-14-24(27(36-17)22-4-2-3-5-26(22)38-29(31,32)33)28(37)35-16-18-6-8-19(9-7-18)21-12-13-34-25-11-10-20(30)15-23(21)25/h2-5,10-15,18-19,36H,6-9,16H2,1H3,(H,35,37)
• InChIKey: AHMUIRHAGICSHZ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 142279952) is N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)NCC2CCC(c3ccnc4ccc(F)cc34)CC2)c(-c2ccccc2OC(F)(F)F)[nH]1.

What is the InChIKey of N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

The InChIKey is AHMUIRHAGICSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O2/c1-17-14-24(27(36-17)22-4-2-3-5-26(22)38-29(31,32)33)28(37)35-16-18-6-8-19(9-7-18)21-12-13-34-25-11-10-20(30)15-23(21)25/h2-5,10-15,18-19,36H,6-9,16H2,1H3,(H,35,37).

What are the key properties of N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 525.55 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142279952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).