tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate

C21H19ClF3N5O2 — CID 175151337

IUPACtert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C=Cc2ncn(-c3ncc(C(F)(F)F)cc3Cl)n2)cc1
InChIInChI=1S/C21H19ClF3N5O2/c1-20(2,3)32-19(31)28-15-7-4-13(5-8-15)6-9-17-27-12-30(29-17)18-16(22)10-14(11-26-18)21(23,24)25/h4-12H,1-3H3,(H,28,31)
InChIKeyMEBMQXVAWQHNPQ-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.85
Rot. Bonds4

About tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate

tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate (PubChem CID 175151337) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate
PubChem CID175151337
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Nametert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C=Cc2ncn(-c3ncc(C(F)(F)F)cc3Cl)n2)cc1
InChIInChI=1S/C21H19ClF3N5O2/c1-20(2,3)32-19(31)28-15-7-4-13(5-8-15)6-9-17-27-12-30(29-17)18-16(22)10-14(11-26-18)21(23,24)25/h4-12H,1-3H3,(H,28,31)
InChIKeyMEBMQXVAWQHNPQ-UHFFFAOYSA-N
XLogP5.85
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate with MolForge

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Related Compounds

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate
CID 110208789
tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]carbamate
CID 153379653
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
tert-butyl N-[4-[(E)-hydrazinylidenemethyl]phenyl]carbamate
CID 140873567
3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide
CID 141333802
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)piperidine-4-carboxamide
CID 9210826
2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid
CID 53224663
[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] N-(4-chlorophenyl)carbamate
CID 1471391
tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 54307366

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate (CID 175151337) is tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C=Cc2ncn(-c3ncc(C(F)(F)F)cc3Cl)n2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate?
The InChIKey is MEBMQXVAWQHNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-20(2,3)32-19(31)28-15-7-4-13(5-8-15)6-9-17-27-12-30(29-17)18-16(22)10-14(11-26-18)21(23,24)25/h4-12H,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate?
tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate has a molecular weight of 465.86 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate is sourced from PubChem (CID 175151337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).