tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate

C24H29ClF3N5O3 — CID 69041111

IUPACtert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2CCn3c(nnc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C24H29ClF3N5O3/c1-23(2,3)36-22(35)29-18(15-5-4-6-16(25)13-15)14-7-9-17(10-8-14)32-11-12-33-19(20(32)34)30-31-21(33)24(26,27)28/h4-6,13-14,17-18H,7-12H2,1-3H3,(H,29,35)
InChIKeyFSSLOEZOMMYMKY-UHFFFAOYSA-N
MW527.98 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate

tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate (PubChem CID 69041111) has the molecular formula C24H29ClF3N5O3 and a molecular weight of 527.98 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
PubChem CID69041111
Molecular FormulaC24H29ClF3N5O3
Molecular Weight527.98 g/mol
Exact Mass527.19
IUPAC Nametert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2CCn3c(nnc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C24H29ClF3N5O3/c1-23(2,3)36-22(35)29-18(15-5-4-6-16(25)13-15)14-7-9-17(10-8-14)32-11-12-33-19(20(32)34)30-31-21(33)24(26,27)28/h4-6,13-14,17-18H,7-12H2,1-3H3,(H,29,35)
InChIKeyFSSLOEZOMMYMKY-UHFFFAOYSA-N
XLogP5.23
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate (CID 69041111) is tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2CCn3c(nnc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate?
The InChIKey is FSSLOEZOMMYMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O3/c1-23(2,3)36-22(35)29-18(15-5-4-6-16(25)13-15)14-7-9-17(10-8-14)32-11-12-33-19(20(32)34)30-31-21(33)24(26,27)28/h4-6,13-14,17-18H,7-12H2,1-3H3,(H,29,35).
What are the key properties of tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate?
tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate has a molecular weight of 527.98 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorophenyl)-[4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 69041111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).