4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C28H31F4N5O4 — CID 59569093

IUPAC4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(C(C)n4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H31F4N5O4/c1-15(2)36(26(38)18-7-5-16(3)6-8-18)23-13-22(29)24(12-20(23)27(39)40)41-25-21(28(30,31)32)11-19(14-33-25)17(4)37-34-9-10-35-37/h9-18H,5-8H2,1-4H3,(H,39,40)
InChIKeyFOOSBJCIHZKYNV-UHFFFAOYSA-N
MW577.58 g/mol
LogP6.50
Rot. Bonds8

About 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 59569093) has the molecular formula C28H31F4N5O4 and a molecular weight of 577.58 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID59569093
Molecular FormulaC28H31F4N5O4
Molecular Weight577.58 g/mol
Exact Mass577.23
IUPAC Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(C(C)n4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H31F4N5O4/c1-15(2)36(26(38)18-7-5-16(3)6-8-18)23-13-22(29)24(12-20(23)27(39)40)41-25-21(28(30,31)32)11-19(14-33-25)17(4)37-34-9-10-35-37/h9-18H,5-8H2,1-4H3,(H,39,40)
InChIKeyFOOSBJCIHZKYNV-UHFFFAOYSA-N
XLogP6.50
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 59569093) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(C(C)n4nccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is FOOSBJCIHZKYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O4/c1-15(2)36(26(38)18-7-5-16(3)6-8-18)23-13-22(29)24(12-20(23)27(39)40)41-25-21(28(30,31)32)11-19(14-33-25)17(4)37-34-9-10-35-37/h9-18H,5-8H2,1-4H3,(H,39,40).
What are the key properties of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 577.58 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[1-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 59569093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).