N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide

C27H25F3N4O4 — CID 16720870

IUPACN-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1ccc2c(c1)nnn2-c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N4O4/c28-27(29,30)38-23-6-1-19(2-7-23)17-37-22-8-4-21(5-9-22)34-25-10-3-20(15-24(25)32-33-34)26(35)31-16-18-11-13-36-14-12-18/h1-10,15,18H,11-14,16-17H2,(H,31,35)
InChIKeyZJXHEMGBMXYGOJ-UHFFFAOYSA-N
MW526.52 g/mol
LogP5.05
Rot. Bonds8

About N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide

N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide (PubChem CID 16720870) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide
PubChem CID16720870
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC NameN-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1ccc2c(c1)nnn2-c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N4O4/c28-27(29,30)38-23-6-1-19(2-7-23)17-37-22-8-4-21(5-9-22)34-25-10-3-20(15-24(25)32-33-34)26(35)31-16-18-11-13-36-14-12-18/h1-10,15,18H,11-14,16-17H2,(H,31,35)
InChIKeyZJXHEMGBMXYGOJ-UHFFFAOYSA-N
XLogP5.05
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 4802476
(4-Fluoropiperidin-1-yl)-[1-(4-methoxyphenyl)benzotriazol-5-yl]methanone
CID 163260913
1-cyclopentyl-N-(4-ethoxyphenyl)-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024626
1-ethyl-N-(4-methoxyphenyl)-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024890
N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 9115963
[1-(4-Methoxyphenyl)benzotriazol-5-yl]-piperidin-1-ylmethanone
CID 164780318
1-Cyclopentyl-N-[(4-ethoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024660
[4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
CID 172635950
N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 8890851
1-[(4-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide
CID 53111222
1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide
CID 53111394
(4-Ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
CID 1469605

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide?
The IUPAC name of N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide (CID 16720870) is N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide.
What is the SMILES notation for N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide?
The canonical SMILES for N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide is O=C(NCC1CCOCC1)c1ccc2c(c1)nnn2-c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide?
The InChIKey is ZJXHEMGBMXYGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c28-27(29,30)38-23-6-1-19(2-7-23)17-37-22-8-4-21(5-9-22)34-25-10-3-20(15-24(25)32-33-34)26(35)31-16-18-11-13-36-14-12-18/h1-10,15,18H,11-14,16-17H2,(H,31,35).
What are the key properties of N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide?
N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 16720870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).