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

C39H39ClF3N9O5 — CID 178163023

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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 178163023) has the molecular formula C39H39ClF3N9O5 and a molecular weight of 806.25 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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: 178163023
• Molecular Formula: C39H39ClF3N9O5
• Molecular Weight: 806.25 g/mol
• Exact Mass: 805.27
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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: Cc1nc(C2CCOCC2)ccc1-c1nc2n(CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c3c(c(=O)n2n1)C1(CCN(C(=O)c2ncnc(C)c2O)CC1)CC3C
• InChI: InChI=1S/C39H39ClF3N9O5/c1-20-17-38(10-12-50(13-11-38)36(56)31-33(54)22(3)44-19-45-31)30-32(20)51(18-29(53)47-28-6-4-24(16-26(28)40)39(41,42)43)37-48-34(49-52(37)35(30)55)25-5-7-27(46-21(25)2)23-8-14-57-15-9-23/h4-7,16,19-20,23,54H,8-15,17-18H2,1-3H3,(H,47,53)
• InChIKey: OQHSKMAZYNABBM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 169.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.25
LogP ≤ 5	5.95
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-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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 178163023) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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 Cc1nc(C2CCOCC2)ccc1-c1nc2n(CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c3c(c(=O)n2n1)C1(CCN(C(=O)c2ncnc(C)c2O)CC1)CC3C.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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 OQHSKMAZYNABBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClF3N9O5/c1-20-17-38(10-12-50(13-11-38)36(56)31-33(54)22(3)44-19-45-31)30-32(20)51(18-29(53)47-28-6-4-24(16-26(28)40)39(41,42)43)37-48-34(49-52(37)35(30)55)25-5-7-27(46-21(25)2)23-8-14-57-15-9-23/h4-7,16,19-20,23,54H,8-15,17-18H2,1-3H3,(H,47,53).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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 806.25 g/mol, XLogP of 5.95, 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-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-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 178163023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).