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

C24H31ClF3N5O2 — CID 69094906

IUPACtert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C24H31ClF3N5O2/c1-22(2,3)35-21(34)29-15-23(16-5-4-6-17(25)13-16)9-7-18(8-10-23)32-11-12-33-19(14-32)30-31-20(33)24(26,27)28/h4-6,13,18H,7-12,14-15H2,1-3H3,(H,29,34)
InChIKeyLALSDBHAMYFSDW-UHFFFAOYSA-N
MW513.99 g/mol
LogP5.17
Rot. Bonds4

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

tert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate (PubChem CID 69094906) has the molecular formula C24H31ClF3N5O2 and a molecular weight of 513.99 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
PubChem CID69094906
Molecular FormulaC24H31ClF3N5O2
Molecular Weight513.99 g/mol
Exact Mass513.21
IUPAC Nametert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C24H31ClF3N5O2/c1-22(2,3)35-21(34)29-15-23(16-5-4-6-17(25)13-16)9-7-18(8-10-23)32-11-12-33-19(14-32)30-31-20(33)24(26,27)28/h4-6,13,18H,7-12,14-15H2,1-3H3,(H,29,34)
InChIKeyLALSDBHAMYFSDW-UHFFFAOYSA-N
XLogP5.17
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[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-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate (CID 69094906) is tert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[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)CC1.
What is the InChIKey of tert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate?
The InChIKey is LALSDBHAMYFSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClF3N5O2/c1-22(2,3)35-21(34)29-15-23(16-5-4-6-17(25)13-16)9-7-18(8-10-23)32-11-12-33-19(14-32)30-31-20(33)24(26,27)28/h4-6,13,18H,7-12,14-15H2,1-3H3,(H,29,34).
What are the key properties of tert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate has a molecular weight of 513.99 g/mol, XLogP of 5.17, 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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 69094906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).