N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide

C33H33ClF3N7O5 — CID 178108256

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide (PubChem CID 178108256) has the molecular formula C33H33ClF3N7O5 and a molecular weight of 700.12 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide
• PubChem CID: 178108256
• Molecular Formula: C33H33ClF3N7O5
• Molecular Weight: 700.12 g/mol
• Exact Mass: 699.22
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide
• SMILES: COc1[nH]ccc(=O)c1C(=O)N1CCC2(CC1)C[C@H](C)c1c2c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C33H33ClF3N7O5/c1-17-14-32(8-11-43(12-9-32)31(48)24-21(45)7-10-38-30(24)49-4)25-27(17)44(29-26(28(25)47)41-22(15-39-29)42(2)3)16-23(46)40-20-6-5-18(13-19(20)34)33(35,36)37/h5-7,10,13,15,17H,8-9,11-12,14,16H2,1-4H3,(H,38,45)(H,40,46)/t17-/m0/s1
• InChIKey: UEYVNXHAVPFBLD-KRWDZBQOSA-N
• XLogP: 4.55
• TPSA: 142.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.12
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide (CID 178108256) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide is COc1[nH]ccc(=O)c1C(=O)N1CCC2(CC1)C[C@H](C)c1c2c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide?

The InChIKey is UEYVNXHAVPFBLD-KRWDZBQOSA-N. The full InChI is InChI=1S/C33H33ClF3N7O5/c1-17-14-32(8-11-43(12-9-32)31(48)24-21(45)7-10-38-30(24)49-4)25-27(17)44(29-26(28(25)47)41-22(15-39-29)42(2)3)16-23(46)40-20-6-5-18(13-19(20)34)33(35,36)37/h5-7,10,13,15,17H,8-9,11-12,14,16H2,1-4H3,(H,38,45)(H,40,46)/t17-/m0/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide has a molecular weight of 700.12 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide is sourced from PubChem (CID 178108256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).