benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate

C31H24F3N7O2 — CID 140573357

About benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate

benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 140573357) has the molecular formula C31H24F3N7O2 and a molecular weight of 583.57 g/mol. Its IUPAC name is benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate
• PubChem CID: 140573357
• Molecular Formula: C31H24F3N7O2
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.19
• IUPAC Name: benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate
• SMILES: CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(CCNC(=O)OCc3ccccc3)nc2N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H24F3N7O2/c1-20-26(18-36)28(23-12-10-21(17-35)11-13-23)41-29(40(20)25-9-5-8-24(16-25)31(32,33)34)38-27(39-41)14-15-37-30(42)43-19-22-6-3-2-4-7-22/h2-13,16,28H,14-15,19H2,1H3,(H,37,42)/t28-/m1/s1
• InChIKey: KQUALQRXPXCLHH-MUUNZHRXSA-N
• XLogP: 6.18
• TPSA: 119.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate (CID 140573357) is benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(CCNC(=O)OCc3ccccc3)nc2N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate?

The InChIKey is KQUALQRXPXCLHH-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H24F3N7O2/c1-20-26(18-36)28(23-12-10-21(17-35)11-13-23)41-29(40(20)25-9-5-8-24(16-25)31(32,33)34)38-27(39-41)14-15-37-30(42)43-19-22-6-3-2-4-7-22/h2-13,16,28H,14-15,19H2,1H3,(H,37,42)/t28-/m1/s1.

What are the key properties of benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate?

benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 583.57 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 140573357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).