2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide

C25H22F4N4O — CID 138664012

About 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide

2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 138664012) has the molecular formula C25H22F4N4O and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 138664012
• Molecular Formula: C25H22F4N4O
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.17
• IUPAC Name: 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide
• SMILES: NC(=O)c1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C(F)(F)F)[nH]c2c1
• InChI: InChI=1S/C25H22F4N4O/c26-16-6-8-19-18(12-16)17(9-10-31-19)13-1-3-14(4-2-13)22(25(27,28)29)24-32-20-7-5-15(23(30)34)11-21(20)33-24/h5-14,22H,1-4H2,(H2,30,34)(H,32,33)/t13?,14?,22-/m1/s1
• InChIKey: BLCBBZDBXXVDNZ-DVUMAKGASA-N
• XLogP: 5.97
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide (CID 138664012) is 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C(F)(F)F)[nH]c2c1.

What is the InChIKey of 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is BLCBBZDBXXVDNZ-DVUMAKGASA-N. The full InChI is InChI=1S/C25H22F4N4O/c26-16-6-8-19-18(12-16)17(9-10-31-19)13-1-3-14(4-2-13)22(25(27,28)29)24-32-20-7-5-15(23(30)34)11-21(20)33-24/h5-14,22H,1-4H2,(H2,30,34)(H,32,33)/t13?,14?,22-/m1/s1.

What are the key properties of 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide?

2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 470.47 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138664012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).