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

C28H35F3N4O2 — CID 155001462

IUPACN,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3C[C@H](C)CC(C)(C)C3)c2c1
InChIInChI=1S/C28H35F3N4O2/c1-6-34(7-2)25(36)19-8-13-23-24(15-19)35(21-14-18(3)16-27(4,5)17-21)26(33-23)32-20-9-11-22(12-10-20)37-28(29,30)31/h8-13,15,18,21H,6-7,14,16-17H2,1-5H3,(H,32,33)/t18-,21?/m0/s1
InChIKeyQBJARTJUSOVBRB-YMXDCFFPSA-N
MW516.61 g/mol
LogP7.55
Rot. Bonds7

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

N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (PubChem CID 155001462) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
PubChem CID155001462
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC NameN,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3C[C@H](C)CC(C)(C)C3)c2c1
InChIInChI=1S/C28H35F3N4O2/c1-6-34(7-2)25(36)19-8-13-23-24(15-19)35(21-14-18(3)16-27(4,5)17-21)26(33-23)32-20-9-11-22(12-10-20)37-28(29,30)31/h8-13,15,18,21H,6-7,14,16-17H2,1-5H3,(H,32,33)/t18-,21?/m0/s1
InChIKeyQBJARTJUSOVBRB-YMXDCFFPSA-N
XLogP7.55
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (CID 155001462) is N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is CCN(CC)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3C[C@H](C)CC(C)(C)C3)c2c1.
What is the InChIKey of N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is QBJARTJUSOVBRB-YMXDCFFPSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-6-34(7-2)25(36)19-8-13-23-24(15-19)35(21-14-18(3)16-27(4,5)17-21)26(33-23)32-20-9-11-22(12-10-20)37-28(29,30)31/h8-13,15,18,21H,6-7,14,16-17H2,1-5H3,(H,32,33)/t18-,21?/m0/s1.
What are the key properties of N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155001462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).