N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide

C26H31F3N4O2 — CID 148941931

IUPACN-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n(CC3CC(C)CC(C)(C)C3)c2c1
InChIInChI=1S/C26H31F3N4O2/c1-16-11-17(14-25(2,3)13-16)15-33-22-12-18(23(34)30-4)5-10-21(22)32-24(33)31-19-6-8-20(9-7-19)35-26(27,28)29/h5-10,12,16-17H,11,13-15H2,1-4H3,(H,30,34)(H,31,32)
InChIKeyPOBSANXKOLSECB-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.50
Rot. Bonds6

About N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide

N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide (PubChem CID 148941931) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide
PubChem CID148941931
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC NameN-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n(CC3CC(C)CC(C)(C)C3)c2c1
InChIInChI=1S/C26H31F3N4O2/c1-16-11-17(14-25(2,3)13-16)15-33-22-12-18(23(34)30-4)5-10-21(22)32-24(33)31-19-6-8-20(9-7-19)35-26(27,28)29/h5-10,12,16-17H,11,13-15H2,1-4H3,(H,30,34)(H,31,32)
InChIKeyPOBSANXKOLSECB-UHFFFAOYSA-N
XLogP6.50
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide (CID 148941931) is N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide is CNC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n(CC3CC(C)CC(C)(C)C3)c2c1.
What is the InChIKey of N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is POBSANXKOLSECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-16-11-17(14-25(2,3)13-16)15-33-22-12-18(23(34)30-4)5-10-21(22)32-24(33)31-19-6-8-20(9-7-19)35-26(27,28)29/h5-10,12,16-17H,11,13-15H2,1-4H3,(H,30,34)(H,31,32).
What are the key properties of N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide?
N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(trifluoromethoxy)anilino]-3-[(3,3,5-trimethylcyclohexyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 148941931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).