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

C27H32F3N3O3 — CID 162570144

IUPACmethyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C27H32F3N3O3/c1-16(2)21-11-5-17(3)13-24(21)33-23-12-6-18(15-25(34)35-4)14-22(23)32-26(33)31-19-7-9-20(10-8-19)36-27(28,29)30/h6-10,12,14,16-17,21,24H,5,11,13,15H2,1-4H3,(H,31,32)/t17-,21-,24-/m1/s1
InChIKeyXVGKLBBKQWUZLO-NYQDVAGCSA-N
MW503.57 g/mol
LogP7.03
Rot. Bonds7

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

methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate (PubChem CID 162570144) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
PubChem CID162570144
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Namemethyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C27H32F3N3O3/c1-16(2)21-11-5-17(3)13-24(21)33-23-12-6-18(15-25(34)35-4)14-22(23)32-26(33)31-19-7-9-20(10-8-19)36-27(28,29)30/h6-10,12,14,16-17,21,24H,5,11,13,15H2,1-4H3,(H,31,32)/t17-,21-,24-/m1/s1
InChIKeyXVGKLBBKQWUZLO-NYQDVAGCSA-N
XLogP7.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?
The IUPAC name of methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate (CID 162570144) is methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?
The canonical SMILES for methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate is COC(=O)Cc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?
The InChIKey is XVGKLBBKQWUZLO-NYQDVAGCSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-16(2)21-11-5-17(3)13-24(21)33-23-12-6-18(15-25(34)35-4)14-22(23)32-26(33)31-19-7-9-20(10-8-19)36-27(28,29)30/h6-10,12,14,16-17,21,24H,5,11,13,15H2,1-4H3,(H,31,32)/t17-,21-,24-/m1/s1.
What are the key properties of methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?
methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate has a molecular weight of 503.57 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate is sourced from PubChem (CID 162570144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).