N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide

C23H19F3N4O4 — CID 24739894

IUPACN-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide
SMILESO=C(NCCO)c1ccc2c(c1)nnn2-c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)34-19-6-1-15(2-7-19)14-33-18-8-4-17(5-9-18)30-21-10-3-16(13-20(21)28-29-30)22(32)27-11-12-31/h1-10,13,31H,11-12,14H2,(H,27,32)
InChIKeyZNYOQWJXEMHLLB-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.62
Rot. Bonds8

About N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide

N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide (PubChem CID 24739894) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide
PubChem CID24739894
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC NameN-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide
SMILESO=C(NCCO)c1ccc2c(c1)nnn2-c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)34-19-6-1-15(2-7-19)14-33-18-8-4-17(5-9-18)30-21-10-3-16(13-20(21)28-29-30)22(32)27-11-12-31/h1-10,13,31H,11-12,14H2,(H,27,32)
InChIKeyZNYOQWJXEMHLLB-UHFFFAOYSA-N
XLogP3.62
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide (CID 24739894) is N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide is O=C(NCCO)c1ccc2c(c1)nnn2-c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide?
The InChIKey is ZNYOQWJXEMHLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c24-23(25,26)34-19-6-1-15(2-7-19)14-33-18-8-4-17(5-9-18)30-21-10-3-16(13-20(21)28-29-30)22(32)27-11-12-31/h1-10,13,31H,11-12,14H2,(H,27,32).
What are the key properties of N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide?
N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide has a molecular weight of 472.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 24739894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).