tert-butyl N-[[1-(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 69041106

About tert-butyl N-[[1-(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-[[1-(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 69041106) has the molecular formula C24H29ClF3N5O3 and a molecular weight of 527.98 g/mol. Its IUPAC name is tert-butyl N-[[1-(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 Name: tert-butyl N-[[1-(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: 69041106
• Molecular Formula: C24H29ClF3N5O3
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.19
• IUPAC Name: tert-butyl N-[[1-(3-chlorophenyl)-4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3C(F)(F)F)C2=O)CC1
• InChI: InChI=1S/C24H29ClF3N5O3/c1-22(2,3)36-21(35)29-14-23(15-5-4-6-16(25)13-15)9-7-17(8-10-23)32-11-12-33-18(19(32)34)30-31-20(33)24(26,27)28/h4-6,13,17H,7-12,14H2,1-3H3,(H,29,35)
• InChIKey: MQADJXPROYSQDZ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(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-[[1-(3-chlorophenyl)-4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate (CID 69041106) is tert-butyl N-[[1-(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-[[1-(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-[[1-(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)NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3C(F)(F)F)C2=O)CC1.

What is the InChIKey of tert-butyl N-[[1-(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 MQADJXPROYSQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O3/c1-22(2,3)36-21(35)29-14-23(15-5-4-6-16(25)13-15)9-7-17(8-10-23)32-11-12-33-18(19(32)34)30-31-20(33)24(26,27)28/h4-6,13,17H,7-12,14H2,1-3H3,(H,29,35).

What are the key properties of tert-butyl N-[[1-(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-[[1-(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 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-(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 69041106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).