4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C25H25F4N5O5 — CID 42597404

IUPAC4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)C1CCCOC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-4-3-7-38-13-16)20-10-19(26)21(9-17(20)24(36)37)39-22-18(25(27,28)29)8-15(11-30-22)12-33-31-5-6-32-33/h5-6,8-11,14,16H,3-4,7,12-13H2,1-2H3,(H,36,37)
InChIKeyOOFNVDGQHJPWRR-UHFFFAOYSA-N
MW551.50 g/mol
LogP4.54
Rot. Bonds8

About 4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 42597404) has the molecular formula C25H25F4N5O5 and a molecular weight of 551.50 g/mol. Its IUPAC name is 4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID42597404
Molecular FormulaC25H25F4N5O5
Molecular Weight551.50 g/mol
Exact Mass551.18
IUPAC Name4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)C1CCCOC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-4-3-7-38-13-16)20-10-19(26)21(9-17(20)24(36)37)39-22-18(25(27,28)29)8-15(11-30-22)12-33-31-5-6-32-33/h5-6,8-11,14,16H,3-4,7,12-13H2,1-2H3,(H,36,37)
InChIKeyOOFNVDGQHJPWRR-UHFFFAOYSA-N
XLogP4.54
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 42597404) is 4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)N(C(=O)C1CCCOC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is OOFNVDGQHJPWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-4-3-7-38-13-16)20-10-19(26)21(9-17(20)24(36)37)39-22-18(25(27,28)29)8-15(11-30-22)12-33-31-5-6-32-33/h5-6,8-11,14,16H,3-4,7,12-13H2,1-2H3,(H,36,37).
What are the key properties of 4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 551.50 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[oxane-3-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 42597404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).