N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C35H31ClF5N9O5 — CID 176929073

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 176929073) has the molecular formula C35H31ClF5N9O5 and a molecular weight of 788.13 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 176929073
• Molecular Formula: C35H31ClF5N9O5
• Molecular Weight: 788.13 g/mol
• Exact Mass: 787.21
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C(F)F)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3)CCOC4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C35H31ClF5N9O5/c1-2-24-28(47-8-10-48(11-9-47)32(53)27-29(52)26(30(37)38)42-17-43-27)33(54)50-34(45-31(46-50)19-3-4-20-16-55-12-7-18(20)13-19)49(24)15-25(51)44-23-6-5-21(14-22(23)36)35(39,40)41/h3-6,13-14,17,30,52H,2,7-12,15-16H2,1H3,(H,44,51)
• InChIKey: IHCAPSVZLNOJCI-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.13
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 176929073) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C(F)F)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3)CCOC4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The InChIKey is IHCAPSVZLNOJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF5N9O5/c1-2-24-28(47-8-10-48(11-9-47)32(53)27-29(52)26(30(37)38)42-17-43-27)33(54)50-34(45-31(46-50)19-3-4-20-16-55-12-7-18(20)13-19)49(24)15-25(51)44-23-6-5-21(14-22(23)36)35(39,40)41/h3-6,13-14,17,30,52H,2,7-12,15-16H2,1H3,(H,44,51).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 788.13 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 176929073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).