5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide

C18H15ClF4N6O2 — CID 118625039

IUPAC5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(F)c(C(=O)NCCO)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C18H15ClF4N6O2/c19-12-7-9(26-17-27-16(24)28-29-17)6-11(18(21,22)23)14(12)8-1-2-13(20)10(5-8)15(31)25-3-4-30/h1-2,5-7,30H,3-4H2,(H,25,31)(H4,24,26,27,28,29)
InChIKeyWEXMCDQEBRHFKH-UHFFFAOYSA-N
MW458.80 g/mol
LogP3.33
Rot. Bonds6

About 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide

5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide (PubChem CID 118625039) has the molecular formula C18H15ClF4N6O2 and a molecular weight of 458.80 g/mol. Its IUPAC name is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide
PubChem CID118625039
Molecular FormulaC18H15ClF4N6O2
Molecular Weight458.80 g/mol
Exact Mass458.09
IUPAC Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(F)c(C(=O)NCCO)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C18H15ClF4N6O2/c19-12-7-9(26-17-27-16(24)28-29-17)6-11(18(21,22)23)14(12)8-1-2-13(20)10(5-8)15(31)25-3-4-30/h1-2,5-7,30H,3-4H2,(H,25,31)(H4,24,26,27,28,29)
InChIKeyWEXMCDQEBRHFKH-UHFFFAOYSA-N
XLogP3.33
TPSA128.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.80
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide (CID 118625039) is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide is Nc1nc(Nc2cc(Cl)c(-c3ccc(F)c(C(=O)NCCO)c3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide?
The InChIKey is WEXMCDQEBRHFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N6O2/c19-12-7-9(26-17-27-16(24)28-29-17)6-11(18(21,22)23)14(12)8-1-2-13(20)10(5-8)15(31)25-3-4-30/h1-2,5-7,30H,3-4H2,(H,25,31)(H4,24,26,27,28,29).
What are the key properties of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide?
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide has a molecular weight of 458.80 g/mol, XLogP of 3.33, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluoro-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 118625039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).