tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate

C19H21ClF3N5O3 — CID 155525761

IUPACtert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(Cl)c(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C19H21ClF3N5O3/c1-18(2,3)31-17(30)27-8-6-26(7-9-27)16(29)15-11-28(25-24-15)12-4-5-14(20)13(10-12)19(21,22)23/h4-5,10-11H,6-9H2,1-3H3
InChIKeySXRNBXYOEJSOBP-UHFFFAOYSA-N
MW459.86 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 155525761) has the molecular formula C19H21ClF3N5O3 and a molecular weight of 459.86 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID155525761
Molecular FormulaC19H21ClF3N5O3
Molecular Weight459.86 g/mol
Exact Mass459.13
IUPAC Nametert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(Cl)c(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C19H21ClF3N5O3/c1-18(2,3)31-17(30)27-8-6-26(7-9-27)16(29)15-11-28(25-24-15)12-4-5-14(20)13(10-12)19(21,22)23/h4-5,10-11H,6-9H2,1-3H3
InChIKeySXRNBXYOEJSOBP-UHFFFAOYSA-N
XLogP3.63
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate
CID 155511104
Tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155517636
Tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155528272
Tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155530371
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylpyrazine-2-carboxamide
CID 2560435
N-((1-benzylpiperidin-4-yl)methyl)-1-(2-chlorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42288352
methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 122241446
1-[2,4-Dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 168281983
1-[2,4-dichloro-3-(trifluoromethyl)phenyl]-N-methyltriazole-4-carboxamide
CID 168292218
1-(2-chlorobenzyl)-N-[(1-isobutyl-4-piperidinyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 25395891
1-(2-chlorobenzyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42190395
1-[2-(1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)ethyl]-2-pyrrolidinone
CID 45224979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate (CID 155525761) is tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(Cl)c(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is SXRNBXYOEJSOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O3/c1-18(2,3)31-17(30)27-8-6-26(7-9-27)16(29)15-11-28(25-24-15)12-4-5-14(20)13(10-12)19(21,22)23/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 459.86 g/mol, XLogP of 3.63, 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-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 155525761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).