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

C27H29F4N5O4 — CID 25187557

IUPAC4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cn4ccnn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H29F4N5O4/c1-15(2)36(25(37)18-6-4-16(3)5-7-18)22-12-21(28)23(11-19(22)26(38)39)40-24-20(27(29,30)31)10-17(13-32-24)14-35-9-8-33-34-35/h8-13,15-16,18H,4-7,14H2,1-3H3,(H,38,39)
InChIKeyGESWNSUOFDYZED-UHFFFAOYSA-N
MW563.55 g/mol
LogP5.94
Rot. Bonds8

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

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 25187557) has the molecular formula C27H29F4N5O4 and a molecular weight of 563.55 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID25187557
Molecular FormulaC27H29F4N5O4
Molecular Weight563.55 g/mol
Exact Mass563.22
IUPAC Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cn4ccnn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H29F4N5O4/c1-15(2)36(25(37)18-6-4-16(3)5-7-18)22-12-21(28)23(11-19(22)26(38)39)40-24-20(27(29,30)31)10-17(13-32-24)14-35-9-8-33-34-35/h8-13,15-16,18H,4-7,14H2,1-3H3,(H,38,39)
InChIKeyGESWNSUOFDYZED-UHFFFAOYSA-N
XLogP5.94
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 55.94
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-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 25187557) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cn4ccnn4)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-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is GESWNSUOFDYZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O4/c1-15(2)36(25(37)18-6-4-16(3)5-7-18)22-12-21(28)23(11-19(22)26(38)39)40-24-20(27(29,30)31)10-17(13-32-24)14-35-9-8-33-34-35/h8-13,15-16,18H,4-7,14H2,1-3H3,(H,38,39).
What are the key properties of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 563.55 g/mol, XLogP of 5.94, 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-(triazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 25187557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).