6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid

C27H32F3N3O3 — CID 123210568

IUPAC6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC1CC(n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(C(=O)O)c(OC(C)C)cc32)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O3/c1-15(2)36-23-12-22-21(11-20(23)24(34)35)32-25(31-18-8-6-17(7-9-18)27(28,29)30)33(22)19-10-16(3)13-26(4,5)14-19/h6-9,11-12,15-16,19H,10,13-14H2,1-5H3,(H,31,32)(H,34,35)
InChIKeyDVBWMBAPMRHVLT-UHFFFAOYSA-N
MW503.57 g/mol
LogP7.67
Rot. Bonds6

About 6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid

6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid (PubChem CID 123210568) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
PubChem CID123210568
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC1CC(n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(C(=O)O)c(OC(C)C)cc32)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O3/c1-15(2)36-23-12-22-21(11-20(23)24(34)35)32-25(31-18-8-6-17(7-9-18)27(28,29)30)33(22)19-10-16(3)13-26(4,5)14-19/h6-9,11-12,15-16,19H,10,13-14H2,1-5H3,(H,31,32)(H,34,35)
InChIKeyDVBWMBAPMRHVLT-UHFFFAOYSA-N
XLogP7.67
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid (CID 123210568) is 6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid is CC1CC(n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(C(=O)O)c(OC(C)C)cc32)CC(C)(C)C1.
What is the InChIKey of 6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The InChIKey is DVBWMBAPMRHVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-15(2)36-23-12-22-21(11-20(23)24(34)35)32-25(31-18-8-6-17(7-9-18)27(28,29)30)33(22)19-10-16(3)13-26(4,5)14-19/h6-9,11-12,15-16,19H,10,13-14H2,1-5H3,(H,31,32)(H,34,35).
What are the key properties of 6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid has a molecular weight of 503.57 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yloxy-2-[4-(trifluoromethyl)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 123210568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).