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

C27H34F3N3O2 — CID 135221585

IUPAC2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(C(C)(C)O)ccc21
InChIInChI=1S/C27H34F3N3O2/c1-16(2)21-12-6-17(3)14-24(21)33-23-13-7-18(26(4,5)34)15-22(23)32-25(33)31-19-8-10-20(11-9-19)35-27(28,29)30/h7-11,13,15-17,21,24,34H,6,12,14H2,1-5H3,(H,31,32)/t17-,21+,24-/m1/s1
InChIKeyKRRUEQHLDOVUAY-QATBIIFWSA-N
MW489.58 g/mol
LogP7.54
Rot. Bonds6

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

2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol (PubChem CID 135221585) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol
PubChem CID135221585
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(C(C)(C)O)ccc21
InChIInChI=1S/C27H34F3N3O2/c1-16(2)21-12-6-17(3)14-24(21)33-23-13-7-18(26(4,5)34)15-22(23)32-25(33)31-19-8-10-20(11-9-19)35-27(28,29)30/h7-11,13,15-17,21,24,34H,6,12,14H2,1-5H3,(H,31,32)/t17-,21+,24-/m1/s1
InChIKeyKRRUEQHLDOVUAY-QATBIIFWSA-N
XLogP7.54
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
The IUPAC name of 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol (CID 135221585) is 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(C(C)(C)O)ccc21.
What is the InChIKey of 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
The InChIKey is KRRUEQHLDOVUAY-QATBIIFWSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-16(2)21-12-6-17(3)14-24(21)33-23-13-7-18(26(4,5)34)15-22(23)32-25(33)31-19-8-10-20(11-9-19)35-27(28,29)30/h7-11,13,15-17,21,24,34H,6,12,14H2,1-5H3,(H,31,32)/t17-,21+,24-/m1/s1.
What are the key properties of 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol has a molecular weight of 489.58 g/mol, XLogP of 7.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol is sourced from PubChem (CID 135221585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).