N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

C33H31ClF3N7O5 — CID 177162101

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (PubChem CID 177162101) has the molecular formula C33H31ClF3N7O5 and a molecular weight of 698.10 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• PubChem CID: 177162101
• Molecular Formula: C33H31ClF3N7O5
• Molecular Weight: 698.10 g/mol
• Exact Mass: 697.20
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• SMILES: C[C@H]1CN(C(=O)c2ncccc2O)CC[C@]12CCc1c2c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C33H31ClF3N7O5/c1-18-16-42(30(48)27-24(45)3-2-11-38-27)12-10-32(18)9-6-23-26(32)29(47)44-31(40-28(41-44)19-7-13-49-14-8-19)43(23)17-25(46)39-22-5-4-20(15-21(22)34)33(35,36)37/h2-5,7,11,15,18,45H,6,8-10,12-14,16-17H2,1H3,(H,39,46)/t18-,32+/m0/s1
• InChIKey: HQDFSSAJYOOPCA-HYHKQLJDSA-N
• XLogP: 4.47
• TPSA: 143.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.10
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (CID 177162101) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide.

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

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is C[C@H]1CN(C(=O)c2ncccc2O)CC[C@]12CCc1c2c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

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

The InChIKey is HQDFSSAJYOOPCA-HYHKQLJDSA-N. The full InChI is InChI=1S/C33H31ClF3N7O5/c1-18-16-42(30(48)27-24(45)3-2-11-38-27)12-10-32(18)9-6-23-26(32)29(47)44-31(40-28(41-44)19-7-13-49-14-8-19)43(23)17-25(46)39-22-5-4-20(15-21(22)34)33(35,36)37/h2-5,7,11,15,18,45H,6,8-10,12-14,16-17H2,1H3,(H,39,46)/t18-,32+/m0/s1.

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

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide has a molecular weight of 698.10 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is sourced from PubChem (CID 177162101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).