methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate

C26H29F3IN3O3 — CID 162614837

IUPACmethyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1C[C@H](C)CC[C@@H]1C(C)CI
InChIInChI=1S/C26H29F3IN3O3/c1-15-4-10-20(16(2)14-30)23(12-15)33-22-11-5-17(24(34)35-3)13-21(22)32-25(33)31-18-6-8-19(9-7-18)36-26(27,28)29/h5-9,11,13,15-16,20,23H,4,10,12,14H2,1-3H3,(H,31,32)/t15-,16?,20-,23?/m1/s1
InChIKeyMSSVYJAHAPTYFP-WPSIFHSWSA-N
MW615.43 g/mol
LogP7.51
Rot. Bonds7

About methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate

methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate (PubChem CID 162614837) has the molecular formula C26H29F3IN3O3 and a molecular weight of 615.43 g/mol. Its IUPAC name is methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
PubChem CID162614837
Molecular FormulaC26H29F3IN3O3
Molecular Weight615.43 g/mol
Exact Mass615.12
IUPAC Namemethyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1C[C@H](C)CC[C@@H]1C(C)CI
InChIInChI=1S/C26H29F3IN3O3/c1-15-4-10-20(16(2)14-30)23(12-15)33-22-11-5-17(24(34)35-3)13-21(22)32-25(33)31-18-6-8-19(9-7-18)36-26(27,28)29/h5-9,11,13,15-16,20,23H,4,10,12,14H2,1-3H3,(H,31,32)/t15-,16?,20-,23?/m1/s1
InChIKeyMSSVYJAHAPTYFP-WPSIFHSWSA-N
XLogP7.51
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.43
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
CID 162570144
3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 138488133
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
methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate
CID 145203034
methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
CID 162572021
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 130363770
2-methyl-1-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazol-5-yl]propan-2-ol
CID 135221554
methyl 2-(4-tert-butylanilino)-1-(3,5-dimethylcyclohexyl)benzimidazole-5-carboxylate
CID 144901671
(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 162596241

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate (CID 162614837) is methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1C[C@H](C)CC[C@@H]1C(C)CI.
What is the InChIKey of methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate?
The InChIKey is MSSVYJAHAPTYFP-WPSIFHSWSA-N. The full InChI is InChI=1S/C26H29F3IN3O3/c1-15-4-10-20(16(2)14-30)23(12-15)33-22-11-5-17(24(34)35-3)13-21(22)32-25(33)31-18-6-8-19(9-7-18)36-26(27,28)29/h5-9,11,13,15-16,20,23H,4,10,12,14H2,1-3H3,(H,31,32)/t15-,16?,20-,23?/m1/s1.
What are the key properties of methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate?
methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate has a molecular weight of 615.43 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,5R)-2-(1-iodopropan-2-yl)-5-methylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate is sourced from PubChem (CID 162614837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).