tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate

C23H26ClF3N6O3 — CID 118624808

IUPACtert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H26ClF3N6O3/c1-22(2,3)36-21(34)33(4)9-10-35-15-7-5-13(6-8-15)18-16(23(25,26)27)11-14(12-17(18)24)29-20-30-19(28)31-32-20/h5-8,11-12H,9-10H2,1-4H3,(H4,28,29,30,31,32)
InChIKeyKNUHIAYCSISULL-UHFFFAOYSA-N
MW526.95 g/mol
LogP5.72
Rot. Bonds7

About tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 118624808) has the molecular formula C23H26ClF3N6O3 and a molecular weight of 526.95 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate
PubChem CID118624808
Molecular FormulaC23H26ClF3N6O3
Molecular Weight526.95 g/mol
Exact Mass526.17
IUPAC Nametert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H26ClF3N6O3/c1-22(2,3)36-21(34)33(4)9-10-35-15-7-5-13(6-8-15)18-16(23(25,26)27)11-14(12-17(18)24)29-20-30-19(28)31-32-20/h5-8,11-12H,9-10H2,1-4H3,(H4,28,29,30,31,32)
InChIKeyKNUHIAYCSISULL-UHFFFAOYSA-N
XLogP5.72
TPSA118.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate (CID 118624808) is tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate is CN(CCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is KNUHIAYCSISULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6O3/c1-22(2,3)36-21(34)33(4)9-10-35-15-7-5-13(6-8-15)18-16(23(25,26)27)11-14(12-17(18)24)29-20-30-19(28)31-32-20/h5-8,11-12H,9-10H2,1-4H3,(H4,28,29,30,31,32).
What are the key properties of tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 526.95 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 118624808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).