5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C28H25F4N5O3 — CID 154658654

IUPAC5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(OCC3CCOCC3)ccc2C(F)(F)F)ccn1)c1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C28H25F4N5O3/c29-23-4-2-1-3-19(23)14-25-34-26(37-36-25)27(38)35-24-13-18(7-10-33-24)21-15-20(5-6-22(21)28(30,31)32)40-16-17-8-11-39-12-9-17/h1-7,10,13,15,17H,8-9,11-12,14,16H2,(H,33,35,38)(H,34,36,37)
InChIKeyWOMTVLBZMJUQAF-UHFFFAOYSA-N
MW555.53 g/mol
LogP5.67
Rot. Bonds8

About 5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658654) has the molecular formula C28H25F4N5O3 and a molecular weight of 555.53 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID154658654
Molecular FormulaC28H25F4N5O3
Molecular Weight555.53 g/mol
Exact Mass555.19
IUPAC Name5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(OCC3CCOCC3)ccc2C(F)(F)F)ccn1)c1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C28H25F4N5O3/c29-23-4-2-1-3-19(23)14-25-34-26(37-36-25)27(38)35-24-13-18(7-10-33-24)21-15-20(5-6-22(21)28(30,31)32)40-16-17-8-11-39-12-9-17/h1-7,10,13,15,17H,8-9,11-12,14,16H2,(H,33,35,38)(H,34,36,37)
InChIKeyWOMTVLBZMJUQAF-UHFFFAOYSA-N
XLogP5.67
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658654) is 5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is O=C(Nc1cc(-c2cc(OCC3CCOCC3)ccc2C(F)(F)F)ccn1)c1n[nH]c(Cc2ccccc2F)n1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is WOMTVLBZMJUQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O3/c29-23-4-2-1-3-19(23)14-25-34-26(37-36-25)27(38)35-24-13-18(7-10-33-24)21-15-20(5-6-22(21)28(30,31)32)40-16-17-8-11-39-12-9-17/h1-7,10,13,15,17H,8-9,11-12,14,16H2,(H,33,35,38)(H,34,36,37).
What are the key properties of 5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).