N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide

C35H34ClF3N8O5 — CID 177162945

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide (PubChem CID 177162945) has the molecular formula C35H34ClF3N8O5 and a molecular weight of 739.15 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
• PubChem CID: 177162945
• Molecular Formula: C35H34ClF3N8O5
• Molecular Weight: 739.15 g/mol
• Exact Mass: 738.23
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC3(C[C@H](C)c4c3c(=O)n3nc(C5=CCOCC5)nc3n4CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)[C@@H]3CC[C@@H]32)c1O
• InChI: InChI=1S/C35H34ClF3N8O5/c1-17-14-34(9-10-45(24-6-4-21(24)34)32(51)27-29(49)18(2)40-16-41-27)26-28(17)46(15-25(48)42-23-5-3-20(13-22(23)36)35(37,38)39)33-43-30(44-47(33)31(26)50)19-7-11-52-12-8-19/h3,5,7,13,16-17,21,24,49H,4,6,8-12,14-15H2,1-2H3,(H,42,48)/t17-,21+,24-,34?/m0/s1
• InChIKey: VHPHFJYHWYQYEW-JWFBFTJKSA-N
• XLogP: 4.88
• TPSA: 156.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.15
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide (CID 177162945) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide is Cc1ncnc(C(=O)N2CCC3(C[C@H](C)c4c3c(=O)n3nc(C5=CCOCC5)nc3n4CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)[C@@H]3CC[C@@H]32)c1O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

The InChIKey is VHPHFJYHWYQYEW-JWFBFTJKSA-N. The full InChI is InChI=1S/C35H34ClF3N8O5/c1-17-14-34(9-10-45(24-6-4-21(24)34)32(51)27-29(49)18(2)40-16-41-27)26-28(17)46(15-25(48)42-23-5-3-20(13-22(23)36)35(37,38)39)33-43-30(44-47(33)31(26)50)19-7-11-52-12-8-19/h3,5,7,13,16-17,21,24,49H,4,6,8-12,14-15H2,1-2H3,(H,42,48)/t17-,21+,24-,34?/m0/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide has a molecular weight of 739.15 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide is sourced from PubChem (CID 177162945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).