2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C28H31Cl2F3N6O — CID 67957359

About 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 67957359) has the molecular formula C28H31Cl2F3N6O and a molecular weight of 595.50 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
• PubChem CID: 67957359
• Molecular Formula: C28H31Cl2F3N6O
• Molecular Weight: 595.50 g/mol
• Exact Mass: 594.19
• IUPAC Name: 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CN)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c([C@@]34CNC[C@H]3C4)cc21
• InChI: InChI=1S/C28H31Cl2F3N6O/c1-39-22-9-19(27-10-16(27)12-35-13-27)18(25(40)36-17-5-3-15(4-6-17)28(31,32)33)8-21(22)37-26(39)38-24-20(29)7-2-14(11-34)23(24)30/h2,7-9,15-17,35H,3-6,10-13,34H2,1H3,(H,36,40)(H,37,38)/t15?,16-,17?,27+/m1/s1
• InChIKey: ZUFJTIULASNAAS-LSSZWIFWSA-N
• XLogP: 5.79
• TPSA: 97.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 67957359) is 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CN)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c([C@@]34CNC[C@H]3C4)cc21.

What is the InChIKey of 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

The InChIKey is ZUFJTIULASNAAS-LSSZWIFWSA-N. The full InChI is InChI=1S/C28H31Cl2F3N6O/c1-39-22-9-19(27-10-16(27)12-35-13-27)18(25(40)36-17-5-3-15(4-6-17)28(31,32)33)8-21(22)37-26(39)38-24-20(29)7-2-14(11-34)23(24)30/h2,7-9,15-17,35H,3-6,10-13,34H2,1H3,(H,36,40)(H,37,38)/t15?,16-,17?,27+/m1/s1.

What are the key properties of 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 595.50 g/mol, XLogP of 5.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethyl)-2,6-dichloroanilino]-6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 67957359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).