N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

C37H34ClF4N9O5 — CID 178162987

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-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-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (PubChem CID 178162987) has the molecular formula C37H34ClF4N9O5 and a molecular weight of 796.18 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-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-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• PubChem CID: 178162987
• Molecular Formula: C37H34ClF4N9O5
• Molecular Weight: 796.18 g/mol
• Exact Mass: 795.23
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC3(CC2)OC(C)c2c3c(=O)n3nc(-c4ccc(C5(F)CN(C)C5)cc4)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1O
• InChI: InChI=1S/C37H34ClF4N9O5/c1-19-30(53)28(44-18-43-19)33(55)49-12-10-36(11-13-49)27-29(20(2)56-36)50(15-26(52)45-25-9-8-23(14-24(25)38)37(40,41)42)34-46-31(47-51(34)32(27)54)21-4-6-22(7-5-21)35(39)16-48(3)17-35/h4-9,14,18,20,53H,10-13,15-17H2,1-3H3,(H,45,52)
• InChIKey: AWIDRMTZODTKRQ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.18
LogP ≤ 5	5.01
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-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-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-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (CID 178162987) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-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-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-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-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is Cc1ncnc(C(=O)N2CCC3(CC2)OC(C)c2c3c(=O)n3nc(-c4ccc(C5(F)CN(C)C5)cc4)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-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 AWIDRMTZODTKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF4N9O5/c1-19-30(53)28(44-18-43-19)33(55)49-12-10-36(11-13-49)27-29(20(2)56-36)50(15-26(52)45-25-9-8-23(14-24(25)38)37(40,41)42)34-46-31(47-51(34)32(27)54)21-4-6-22(7-5-21)35(39)16-48(3)17-35/h4-9,14,18,20,53H,10-13,15-17H2,1-3H3,(H,45,52).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-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-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-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 796.18 g/mol, XLogP of 5.01, 6 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-[11-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-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 178162987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).