5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

C54H61ClF6N6O8S — CID 160716246

IUPAC5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(CSc4ncc[nH]4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C28H31F3N4O4S.C26H30ClF3N2O4/c1-16(2)35(25(36)19-6-4-17(3)5-7-19)23-9-8-20(13-21(23)26(37)38)39-24-22(28(29,30)31)12-18(14-34-24)15-40-27-32-10-11-33-27;1-15(2)32(24(33)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(34)35-4)36-23-21(26(28,29)30)11-17(13-27)14-31-23/h8-14,16-17,19H,4-7,15H2,1-3H3,(H,32,33)(H,37,38);9-12,14-16,18H,5-8,13H2,1-4H3
InChIKeyRSMXESWTRPDSBS-UHFFFAOYSA-N
MW1103.62 g/mol
LogP14.16
Rot. Bonds16

About 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (PubChem CID 160716246) has the molecular formula C54H61ClF6N6O8S and a molecular weight of 1103.62 g/mol. Its IUPAC name is 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.

Molecular Properties

Compound Name5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
PubChem CID160716246
Molecular FormulaC54H61ClF6N6O8S
Molecular Weight1103.62 g/mol
Exact Mass1102.39
IUPAC Name5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(CSc4ncc[nH]4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C28H31F3N4O4S.C26H30ClF3N2O4/c1-16(2)35(25(36)19-6-4-17(3)5-7-19)23-9-8-20(13-21(23)26(37)38)39-24-22(28(29,30)31)12-18(14-34-24)15-40-27-32-10-11-33-27;1-15(2)32(24(33)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(34)35-4)36-23-21(26(28,29)30)11-17(13-27)14-31-23/h8-14,16-17,19H,4-7,15H2,1-3H3,(H,32,33)(H,37,38);9-12,14-16,18H,5-8,13H2,1-4H3
InChIKeyRSMXESWTRPDSBS-UHFFFAOYSA-N
XLogP14.16
TPSA177.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.62
LogP ≤ 514.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The IUPAC name of 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (CID 160716246) is 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.
What is the SMILES notation for 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The canonical SMILES for 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is CC1CCC(C(=O)N(c2ccc(Oc3ncc(CSc4ncc[nH]4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The InChIKey is RSMXESWTRPDSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4S.C26H30ClF3N2O4/c1-16(2)35(25(36)19-6-4-17(3)5-7-19)23-9-8-20(13-21(23)26(37)38)39-24-22(28(29,30)31)12-18(14-34-24)15-40-27-32-10-11-33-27;1-15(2)32(24(33)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(34)35-4)36-23-21(26(28,29)30)11-17(13-27)14-31-23/h8-14,16-17,19H,4-7,15H2,1-3H3,(H,32,33)(H,37,38);9-12,14-16,18H,5-8,13H2,1-4H3.
What are the key properties of 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate has a molecular weight of 1103.62 g/mol, XLogP of 14.16, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is sourced from PubChem (CID 160716246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).