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

C27H28F5N5O4 — CID 59569194

IUPAC4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)C1CCC(CF)CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C27H28F5N5O4/c1-15(2)37(25(38)18-5-3-16(12-28)4-6-18)22-11-21(29)23(10-19(22)26(39)40)41-24-20(27(30,31)32)9-17(13-33-24)14-36-34-7-8-35-36/h7-11,13,15-16,18H,3-6,12,14H2,1-2H3,(H,39,40)
InChIKeyRAYRZMXFWAXKNR-UHFFFAOYSA-N
MW581.54 g/mol
LogP5.89
Rot. Bonds9

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

4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 59569194) has the molecular formula C27H28F5N5O4 and a molecular weight of 581.54 g/mol. Its IUPAC name is 4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID59569194
Molecular FormulaC27H28F5N5O4
Molecular Weight581.54 g/mol
Exact Mass581.21
IUPAC Name4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)C1CCC(CF)CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C27H28F5N5O4/c1-15(2)37(25(38)18-5-3-16(12-28)4-6-18)22-11-21(29)23(10-19(22)26(39)40)41-24-20(27(30,31)32)9-17(13-33-24)14-36-34-7-8-35-36/h7-11,13,15-16,18H,3-6,12,14H2,1-2H3,(H,39,40)
InChIKeyRAYRZMXFWAXKNR-UHFFFAOYSA-N
XLogP5.89
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 55.89
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-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 59569194) is 4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)N(C(=O)C1CCC(CF)CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is RAYRZMXFWAXKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N5O4/c1-15(2)37(25(38)18-5-3-16(12-28)4-6-18)22-11-21(29)23(10-19(22)26(39)40)41-24-20(27(30,31)32)9-17(13-33-24)14-36-34-7-8-35-36/h7-11,13,15-16,18H,3-6,12,14H2,1-2H3,(H,39,40).
What are the key properties of 4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 581.54 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-(fluoromethyl)cyclohexanecarbonyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 59569194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).