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Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate

C26H30ClF3N6O5S — CID 147035021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate
SMILESCOc1ccc(-c2c(Cl)cc(Cc3nc(N)n[nH]3)cc2C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H30ClF3N6O5S/c1-25(2,3)41-24(37)35-7-9-36(10-8-35)42(38,39)20-14-16(5-6-19(20)40-4)22-17(26(28,29)30)11-15(12-18(22)27)13-21-32-23(31)34-33-21/h5-6,11-12,14H,7-10,13H2,1-4H3,(H3,31,32,33,34)
InChIKeyAYIGVHZCXXBKIA-UHFFFAOYSA-N
MW631.08 g/mol
LogP4.57
Rot. Bonds6

About Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate

Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 147035021) has the molecular formula C26H30ClF3N6O5S and a molecular weight of 631.08 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate
PubChem CID147035021
Molecular FormulaC26H30ClF3N6O5S
Molecular Weight631.08 g/mol
Exact Mass630.16
IUPAC Nametert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate
SMILESCOc1ccc(-c2c(Cl)cc(Cc3nc(N)n[nH]3)cc2C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H30ClF3N6O5S/c1-25(2,3)41-24(37)35-7-9-36(10-8-35)42(38,39)20-14-16(5-6-19(20)40-4)22-17(26(28,29)30)11-15(12-18(22)27)13-21-32-23(31)34-33-21/h5-6,11-12,14H,7-10,13H2,1-4H3,(H3,31,32,33,34)
InChIKeyAYIGVHZCXXBKIA-UHFFFAOYSA-N
XLogP4.57
TPSA143.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.08
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate (CID 147035021) is tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate is COc1ccc(-c2c(Cl)cc(Cc3nc(N)n[nH]3)cc2C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is AYIGVHZCXXBKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O5S/c1-25(2,3)41-24(37)35-7-9-36(10-8-35)42(38,39)20-14-16(5-6-19(20)40-4)22-17(26(28,29)30)11-15(12-18(22)27)13-21-32-23(31)34-33-21/h5-6,11-12,14H,7-10,13H2,1-4H3,(H3,31,32,33,34).
What are the key properties of Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate?
Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 631.08 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 147035021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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