tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate

C19H22F3N5O3 — CID 155530371

IUPACtert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)CC1
InChIInChI=1S/C19H22F3N5O3/c1-18(2,3)30-17(29)26-10-8-25(9-11-26)16(28)15-12-27(24-23-15)14-6-4-13(5-7-14)19(20,21)22/h4-7,12H,8-11H2,1-3H3
InChIKeyNKPVPVBQEBEDTM-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 155530371) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID155530371
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Nametert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)CC1
InChIInChI=1S/C19H22F3N5O3/c1-18(2,3)30-17(29)26-10-8-25(9-11-26)16(28)15-12-27(24-23-15)14-6-4-13(5-7-14)19(20,21)22/h4-7,12H,8-11H2,1-3H3
InChIKeyNKPVPVBQEBEDTM-UHFFFAOYSA-N
XLogP2.98
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate (CID 155530371) is tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is NKPVPVBQEBEDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-18(2,3)30-17(29)26-10-8-25(9-11-26)16(28)15-12-27(24-23-15)14-6-4-13(5-7-14)19(20,21)22/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 425.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 155530371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).