N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide

C20H17F4N5O3 — CID 134474124

IUPACN-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
SMILESNc1ccc(NC(=O)c2cc(F)c(-n3nc4n(c3=O)CCCC4)cc2O)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F4N5O3/c21-13-8-11(18(31)26-14-5-4-10(25)7-12(14)20(22,23)24)16(30)9-15(13)29-19(32)28-6-2-1-3-17(28)27-29/h4-5,7-9,30H,1-3,6,25H2,(H,26,31)
InChIKeyHFBUSHGZWNLBOF-UHFFFAOYSA-N
MW451.38 g/mol
LogP3.07
Rot. Bonds3

About N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide

N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide (PubChem CID 134474124) has the molecular formula C20H17F4N5O3 and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
PubChem CID134474124
Molecular FormulaC20H17F4N5O3
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC NameN-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
SMILESNc1ccc(NC(=O)c2cc(F)c(-n3nc4n(c3=O)CCCC4)cc2O)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F4N5O3/c21-13-8-11(18(31)26-14-5-4-10(25)7-12(14)20(22,23)24)16(30)9-15(13)29-19(32)28-6-2-1-3-17(28)27-29/h4-5,7-9,30H,1-3,6,25H2,(H,26,31)
InChIKeyHFBUSHGZWNLBOF-UHFFFAOYSA-N
XLogP3.07
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?
The IUPAC name of N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide (CID 134474124) is N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide.
What is the SMILES notation for N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?
The canonical SMILES for N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide is Nc1ccc(NC(=O)c2cc(F)c(-n3nc4n(c3=O)CCCC4)cc2O)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?
The InChIKey is HFBUSHGZWNLBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O3/c21-13-8-11(18(31)26-14-5-4-10(25)7-12(14)20(22,23)24)16(30)9-15(13)29-19(32)28-6-2-1-3-17(28)27-29/h4-5,7-9,30H,1-3,6,25H2,(H,26,31).
What are the key properties of N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?
N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide has a molecular weight of 451.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide is sourced from PubChem (CID 134474124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).