2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C111H126F16N14O19 — CID 159216493

IUPAC2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CCn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CC(=O)O)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.COC(=O)c1cc(Oc2ncc(CCO)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.COC(=O)c1cc(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C29H33F4N5O4.C28H31F4N5O4.C27H30F4N2O6.C27H32F4N2O5/c1-17(2)38(27(39)20-7-5-18(3)6-8-20)24-15-23(30)25(14-21(24)28(40)41-4)42-26-22(29(31,32)33)13-19(16-34-26)9-12-37-35-10-11-36-37;1-16(2)37(26(38)19-6-4-17(3)5-7-19)23-14-22(29)24(13-20(23)27(39)40)41-25-21(28(30,31)32)12-18(15-33-25)8-11-36-34-9-10-35-36;1-14(2)33(25(36)17-7-5-15(3)6-8-17)21-12-20(28)22(11-18(21)26(37)38-4)39-24-19(27(29,30)31)9-16(13-32-24)10-23(34)35;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/h10-11,13-18,20H,5-9,12H2,1-4H3;9-10,12-17,19H,4-8,11H2,1-3H3,(H,39,40);9,11-15,17H,5-8,10H2,1-4H3,(H,34,35);11-16,18,34H,5-10H2,1-4H3
InChIKeyKRDFQAIMFPHKST-UHFFFAOYSA-N
MW2264.28 g/mol
LogP24.29
Rot. Bonds34

About 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 159216493) has the molecular formula C111H126F16N14O19 and a molecular weight of 2264.28 g/mol. Its IUPAC name is 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Name2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID159216493
Molecular FormulaC111H126F16N14O19
Molecular Weight2264.28 g/mol
Exact Mass2262.91
IUPAC Name2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CCn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CC(=O)O)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.COC(=O)c1cc(Oc2ncc(CCO)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.COC(=O)c1cc(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C29H33F4N5O4.C28H31F4N5O4.C27H30F4N2O6.C27H32F4N2O5/c1-17(2)38(27(39)20-7-5-18(3)6-8-20)24-15-23(30)25(14-21(24)28(40)41-4)42-26-22(29(31,32)33)13-19(16-34-26)9-12-37-35-10-11-36-37;1-16(2)37(26(38)19-6-4-17(3)5-7-19)23-14-22(29)24(13-20(23)27(39)40)41-25-21(28(30,31)32)12-18(15-33-25)8-11-36-34-9-10-35-36;1-14(2)33(25(36)17-7-5-15(3)6-8-17)21-12-20(28)22(11-18(21)26(37)38-4)39-24-19(27(29,30)31)9-16(13-32-24)10-23(34)35;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/h10-11,13-18,20H,5-9,12H2,1-4H3;9-10,12-17,19H,4-8,11H2,1-3H3,(H,39,40);9,11-15,17H,5-8,10H2,1-4H3,(H,34,35);11-16,18,34H,5-10H2,1-4H3
InChIKeyKRDFQAIMFPHKST-UHFFFAOYSA-N
XLogP24.29
TPSA404.87 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.28
LogP ≤ 524.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 159216493) is 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(CCn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CC(=O)O)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.COC(=O)c1cc(Oc2ncc(CCO)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.COC(=O)c1cc(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is KRDFQAIMFPHKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N5O4.C28H31F4N5O4.C27H30F4N2O6.C27H32F4N2O5/c1-17(2)38(27(39)20-7-5-18(3)6-8-20)24-15-23(30)25(14-21(24)28(40)41-4)42-26-22(29(31,32)33)13-19(16-34-26)9-12-37-35-10-11-36-37;1-16(2)37(26(38)19-6-4-17(3)5-7-19)23-14-22(29)24(13-20(23)27(39)40)41-25-21(28(30,31)32)12-18(15-33-25)8-11-36-34-9-10-35-36;1-14(2)33(25(36)17-7-5-15(3)6-8-17)21-12-20(28)22(11-18(21)26(37)38-4)39-24-19(27(29,30)31)9-16(13-32-24)10-23(34)35;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/h10-11,13-18,20H,5-9,12H2,1-4H3;9-10,12-17,19H,4-8,11H2,1-3H3,(H,39,40);9,11-15,17H,5-8,10H2,1-4H3,(H,34,35);11-16,18,34H,5-10H2,1-4H3.
What are the key properties of 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 2264.28 g/mol, XLogP of 24.29, 34 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-fluoro-5-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-(2-hydroxyethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 159216493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).