7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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

C43H50Cl2F6N10O4 — CID 158359792

About 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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 158359792) has the molecular formula C43H50Cl2F6N10O4 and a molecular weight of 955.83 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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: 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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: 158359792
• Molecular Formula: C43H50Cl2F6N10O4
• Molecular Weight: 955.83 g/mol
• Exact Mass: 954.33
• IUPAC Name: 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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.NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3C(F)(F)F)C2=O)CC1
• InChI: InChI=1S/C24H29ClF3N5O3.C19H21ClF3N5O/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;20-13-3-1-2-12(10-13)18(11-24)6-4-14(5-7-18)27-8-9-28-15(16(27)29)25-26-17(28)19(21,22)23/h4-6,13,17H,7-12,14H2,1-3H3,(H,29,35);1-3,10,14H,4-9,11,24H2
• InChIKey: GTIFEJUVJKBQIX-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 166.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.83
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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 158359792) is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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.NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3C(F)(F)F)C2=O)CC1.

What is the InChIKey of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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 GTIFEJUVJKBQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O3.C19H21ClF3N5O/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;20-13-3-1-2-12(10-13)18(11-24)6-4-14(5-7-18)27-8-9-28-15(16(27)29)25-26-17(28)19(21,22)23/h4-6,13,17H,7-12,14H2,1-3H3,(H,29,35);1-3,10,14H,4-9,11,24H2.

What are the key properties of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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?

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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 955.83 g/mol, XLogP of 8.06, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;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 158359792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).