6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide

C25H29F3N4O3 — CID 118311101

IUPAC6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
SMILESCOc1cc2c(cc1C(N)=O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C25H29F3N4O3/c1-14-9-16(13-24(2,3)12-14)32-20-11-21(34-4)18(22(29)33)10-19(20)31-23(32)30-15-5-7-17(8-6-15)35-25(26,27)28/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H2,29,33)(H,30,31)/t14-,16+/m1/s1
InChIKeyLCYNTVVLTFQTGJ-ZBFHGGJFSA-N
MW490.53 g/mol
LogP6.17
Rot. Bonds6

About 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide

6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (PubChem CID 118311101) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
PubChem CID118311101
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
SMILESCOc1cc2c(cc1C(N)=O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C25H29F3N4O3/c1-14-9-16(13-24(2,3)12-14)32-20-11-21(34-4)18(22(29)33)10-19(20)31-23(32)30-15-5-7-17(8-6-15)35-25(26,27)28/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H2,29,33)(H,30,31)/t14-,16+/m1/s1
InChIKeyLCYNTVVLTFQTGJ-ZBFHGGJFSA-N
XLogP6.17
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (CID 118311101) is 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is COc1cc2c(cc1C(N)=O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is LCYNTVVLTFQTGJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-14-9-16(13-24(2,3)12-14)32-20-11-21(34-4)18(22(29)33)10-19(20)31-23(32)30-15-5-7-17(8-6-15)35-25(26,27)28/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H2,29,33)(H,30,31)/t14-,16+/m1/s1.
What are the key properties of 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 118311101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).