2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate

C85H102F9N7O17 — CID 159100299

IUPAC2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate
SMILESC=Cc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)[C@@H](C)COC)c(C(=O)OC)c2)c(C(F)(F)F)c1.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(C=O)cc2C(F)(F)F)cc1C(=O)OC.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CN3CCOCC3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C30H38F3N3O6.C28H33F3N2O5.C27H31F3N2O6/c1-19-4-6-22(7-5-19)28(37)36(20(2)18-40-3)26-9-8-23(15-24(26)29(38)39)42-27-25(30(31,32)33)14-21(16-34-27)17-35-10-12-41-13-11-35;1-6-19-13-23(28(29,30)31)25(32-15-19)38-21-11-12-24(22(14-21)27(35)37-5)33(18(3)16-36-4)26(34)20-9-7-17(2)8-10-20;1-16-5-7-19(8-6-16)25(34)32(17(2)15-36-3)23-10-9-20(12-21(23)26(35)37-4)38-24-22(27(28,29)30)11-18(14-33)13-31-24/h8-9,14-16,19-20,22H,4-7,10-13,17-18H2,1-3H3,(H,38,39);6,11-15,17-18,20H,1,7-10,16H2,2-5H3;9-14,16-17,19H,5-8,15H2,1-4H3/t19?,20-,22?;17?,18-,20?;16?,17-,19?/m000/s1
InChIKeyKDERHMIJIZKNLU-ZCVDAWFMSA-N
MW1664.76 g/mol
LogP17.82
Rot. Bonds28

About 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate

2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate (PubChem CID 159100299) has the molecular formula C85H102F9N7O17 and a molecular weight of 1664.76 g/mol. Its IUPAC name is 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Name2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate
PubChem CID159100299
Molecular FormulaC85H102F9N7O17
Molecular Weight1664.76 g/mol
Exact Mass1663.72
IUPAC Name2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate
SMILESC=Cc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)[C@@H](C)COC)c(C(=O)OC)c2)c(C(F)(F)F)c1.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(C=O)cc2C(F)(F)F)cc1C(=O)OC.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CN3CCOCC3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C30H38F3N3O6.C28H33F3N2O5.C27H31F3N2O6/c1-19-4-6-22(7-5-19)28(37)36(20(2)18-40-3)26-9-8-23(15-24(26)29(38)39)42-27-25(30(31,32)33)14-21(16-34-27)17-35-10-12-41-13-11-35;1-6-19-13-23(28(29,30)31)25(32-15-19)38-21-11-12-24(22(14-21)27(35)37-5)33(18(3)16-36-4)26(34)20-9-7-17(2)8-10-20;1-16-5-7-19(8-6-16)25(34)32(17(2)15-36-3)23-10-9-20(12-21(23)26(35)37-4)38-24-22(27(28,29)30)11-18(14-33)13-31-24/h8-9,14-16,19-20,22H,4-7,10-13,17-18H2,1-3H3,(H,38,39);6,11-15,17-18,20H,1,7-10,16H2,2-5H3;9-14,16-17,19H,5-8,15H2,1-4H3/t19?,20-,22?;17?,18-,20?;16?,17-,19?/m000/s1
InChIKeyKDERHMIJIZKNLU-ZCVDAWFMSA-N
XLogP17.82
TPSA274.42 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001664.76
LogP ≤ 517.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate with MolForge

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Related Compounds

2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24862978
2-[(4-Methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(2-methylquinolin-4-yl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 76321725
5-[[5-Acetyl-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24862979
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
5-[[3-(Difluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772606
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[6-(4-pyridyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772611
5-[[5-[(2,6-Dimethyl-3-pyridyl)oxymethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772677
5-[[5-(Indol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772691
5-[[5-[(3-Hydroxypyrrolidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772745
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3-oxopyrrolidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772762
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-5-vinyl-2-pyridyl]oxy]benzoic acid
CID 24863053

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate?
The IUPAC name of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate (CID 159100299) is 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate is C=Cc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)[C@@H](C)COC)c(C(=O)OC)c2)c(C(F)(F)F)c1.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(C=O)cc2C(F)(F)F)cc1C(=O)OC.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CN3CCOCC3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate?
The InChIKey is KDERHMIJIZKNLU-ZCVDAWFMSA-N. The full InChI is InChI=1S/C30H38F3N3O6.C28H33F3N2O5.C27H31F3N2O6/c1-19-4-6-22(7-5-19)28(37)36(20(2)18-40-3)26-9-8-23(15-24(26)29(38)39)42-27-25(30(31,32)33)14-21(16-34-27)17-35-10-12-41-13-11-35;1-6-19-13-23(28(29,30)31)25(32-15-19)38-21-11-12-24(22(14-21)27(35)37-5)33(18(3)16-36-4)26(34)20-9-7-17(2)8-10-20;1-16-5-7-19(8-6-16)25(34)32(17(2)15-36-3)23-10-9-20(12-21(23)26(35)37-4)38-24-22(27(28,29)30)11-18(14-33)13-31-24/h8-9,14-16,19-20,22H,4-7,10-13,17-18H2,1-3H3,(H,38,39);6,11-15,17-18,20H,1,7-10,16H2,2-5H3;9-14,16-17,19H,5-8,15H2,1-4H3/t19?,20-,22?;17?,18-,20?;16?,17-,19?/m000/s1.
What are the key properties of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate?
2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate has a molecular weight of 1664.76 g/mol, XLogP of 17.82, 28 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 159100299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).