2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol

C29H38F3N3O2 — CID 162568893

IUPAC2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(C)(C)O)ccc21
InChIInChI=1S/C29H38F3N3O2/c1-18(2)23-12-6-19(3)16-26(23)35-25-13-7-20(14-15-28(4,5)36)17-24(25)34-27(35)33-21-8-10-22(11-9-21)37-29(30,31)32/h7-11,13,17-19,23,26,36H,6,12,14-16H2,1-5H3,(H,33,34)/t19-,23-,26-/m1/s1
InChIKeyPQAXCBVGSULMKJ-GVCORALISA-N
MW517.64 g/mol
LogP8.02
Rot. Bonds8

About 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol

2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol (PubChem CID 162568893) has the molecular formula C29H38F3N3O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol
PubChem CID162568893
Molecular FormulaC29H38F3N3O2
Molecular Weight517.64 g/mol
Exact Mass517.29
IUPAC Name2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(C)(C)O)ccc21
InChIInChI=1S/C29H38F3N3O2/c1-18(2)23-12-6-19(3)16-26(23)35-25-13-7-20(14-15-28(4,5)36)17-24(25)34-27(35)33-21-8-10-22(11-9-21)37-29(30,31)32/h7-11,13,17-19,23,26,36H,6,12,14-16H2,1-5H3,(H,33,34)/t19-,23-,26-/m1/s1
InChIKeyPQAXCBVGSULMKJ-GVCORALISA-N
XLogP8.02
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol?
The IUPAC name of 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol (CID 162568893) is 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol.
What is the SMILES notation for 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol?
The canonical SMILES for 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol is CC(C)[C@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(C)(C)O)ccc21.
What is the InChIKey of 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol?
The InChIKey is PQAXCBVGSULMKJ-GVCORALISA-N. The full InChI is InChI=1S/C29H38F3N3O2/c1-18(2)23-12-6-19(3)16-26(23)35-25-13-7-20(14-15-28(4,5)36)17-24(25)34-27(35)33-21-8-10-22(11-9-21)37-29(30,31)32/h7-11,13,17-19,23,26,36H,6,12,14-16H2,1-5H3,(H,33,34)/t19-,23-,26-/m1/s1.
What are the key properties of 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol?
2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol has a molecular weight of 517.64 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol is sourced from PubChem (CID 162568893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).