N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide

C33H31ClF3N7O6 — CID 176672260

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide (PubChem CID 176672260) has the molecular formula C33H31ClF3N7O6 and a molecular weight of 714.10 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide
• PubChem CID: 176672260
• Molecular Formula: C33H31ClF3N7O6
• Molecular Weight: 714.10 g/mol
• Exact Mass: 713.20
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide
• SMILES: C[C@H]1CC2(CCN1C(=O)c1ncccc1O)OCCc1c2c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C33H31ClF3N7O6/c1-18-16-32(9-11-42(18)30(48)27-24(45)3-2-10-38-27)26-23(8-14-50-32)43(17-25(46)39-22-5-4-20(15-21(22)34)33(35,36)37)31-40-28(41-44(31)29(26)47)19-6-12-49-13-7-19/h2-6,10,15,18,45H,7-9,11-14,16-17H2,1H3,(H,39,46)/t18-,32?/m0/s1
• InChIKey: UKOYGCQELWOSBT-DVYMHAMMSA-N
• XLogP: 4.20
• TPSA: 153.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.10
LogP ≤ 5	4.20
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-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide (CID 176672260) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide is C[C@H]1CC2(CCN1C(=O)c1ncccc1O)OCCc1c2c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?

The InChIKey is UKOYGCQELWOSBT-DVYMHAMMSA-N. The full InChI is InChI=1S/C33H31ClF3N7O6/c1-18-16-32(9-11-42(18)30(48)27-24(45)3-2-10-38-27)26-23(8-14-50-32)43(17-25(46)39-22-5-4-20(15-21(22)34)33(35,36)37)31-40-28(41-44(31)29(26)47)19-6-12-49-13-7-19/h2-6,10,15,18,45H,7-9,11-14,16-17H2,1H3,(H,39,46)/t18-,32?/m0/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide has a molecular weight of 714.10 g/mol, XLogP of 4.20, 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-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide is sourced from PubChem (CID 176672260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).