5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C84H96ClF14N7O13 — CID 158716228

IUPAC5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CCN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CC=O)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C31H37F6N3O4.C27H30F4N2O5.C26H29ClF4N2O4/c1-18(2)40(28(41)21-7-5-19(3)6-8-21)25-15-24(32)26(14-22(25)29(42)43)44-27-23(31(35,36)37)13-20(16-38-27)9-12-39-11-4-10-30(33,34)17-39;1-15(2)33(25(35)18-7-5-16(3)6-8-18)22-13-21(28)23(12-19(22)26(36)37-4)38-24-20(27(29,30)31)11-17(9-10-34)14-32-24;1-14(2)33(24(34)17-7-5-15(3)6-8-17)21-11-20(28)22(10-18(21)25(35)36-4)37-23-19(26(29,30)31)9-16(12-27)13-32-23/h13-16,18-19,21H,4-12,17H2,1-3H3,(H,42,43);10-16,18H,5-9H2,1-4H3;9-11,13-15,17H,5-8,12H2,1-4H3
InChIKeyIJIMXTAKALMYPK-UHFFFAOYSA-N
MW1713.15 g/mol
LogP20.82
Rot. Bonds24

About 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 158716228) has the molecular formula C84H96ClF14N7O13 and a molecular weight of 1713.15 g/mol. Its IUPAC name is 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Name5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID158716228
Molecular FormulaC84H96ClF14N7O13
Molecular Weight1713.15 g/mol
Exact Mass1711.65
IUPAC Name5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CCN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CC=O)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C31H37F6N3O4.C27H30F4N2O5.C26H29ClF4N2O4/c1-18(2)40(28(41)21-7-5-19(3)6-8-21)25-15-24(32)26(14-22(25)29(42)43)44-27-23(31(35,36)37)13-20(16-38-27)9-12-39-11-4-10-30(33,34)17-39;1-15(2)33(25(35)18-7-5-16(3)6-8-18)22-13-21(28)23(12-19(22)26(36)37-4)38-24-20(27(29,30)31)11-17(9-10-34)14-32-24;1-14(2)33(24(34)17-7-5-15(3)6-8-17)21-11-20(28)22(10-18(21)25(35)36-4)37-23-19(26(29,30)31)9-16(12-27)13-32-23/h13-16,18-19,21H,4-12,17H2,1-3H3,(H,42,43);10-16,18H,5-9H2,1-4H3;9-11,13-15,17H,5-8,12H2,1-4H3
InChIKeyIJIMXTAKALMYPK-UHFFFAOYSA-N
XLogP20.82
TPSA237.50 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001713.15
LogP ≤ 520.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate with MolForge

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Related Compounds

2-[(4-Methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(2-methylquinolin-4-yl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 76321725
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-morpholino-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24863050
5-[[5-Ethyl-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863054
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[6-(4-pyridyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772611
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-5-vinyl-2-pyridyl]oxy]benzoic acid
CID 24863053
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholinomethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24863224
5-[[5-[(5-Chloro-3-pyridyl)oxymethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772679
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(phenoxymethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772702
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(2-oxo-1-pyridyl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772709
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(3-pyridyloxymethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772712
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(4-methoxyphenoxy)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772717
5-[[5-[(4-Hydroxy-1-piperidyl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772749

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 158716228) is 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CCN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CC=O)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is IJIMXTAKALMYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F6N3O4.C27H30F4N2O5.C26H29ClF4N2O4/c1-18(2)40(28(41)21-7-5-19(3)6-8-21)25-15-24(32)26(14-22(25)29(42)43)44-27-23(31(35,36)37)13-20(16-38-27)9-12-39-11-4-10-30(33,34)17-39;1-15(2)33(25(35)18-7-5-16(3)6-8-18)22-13-21(28)23(12-19(22)26(36)37-4)38-24-20(27(29,30)31)11-17(9-10-34)14-32-24;1-14(2)33(24(34)17-7-5-15(3)6-8-17)21-11-20(28)22(10-18(21)25(35)36-4)37-23-19(26(29,30)31)9-16(12-27)13-32-23/h13-16,18-19,21H,4-12,17H2,1-3H3,(H,42,43);10-16,18H,5-9H2,1-4H3;9-11,13-15,17H,5-8,12H2,1-4H3.
What are the key properties of 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 1713.15 g/mol, XLogP of 20.82, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(2-oxoethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 158716228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).