N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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

C40H35ClF4N10O4 — CID 178163022

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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 178163022) has the molecular formula C40H35ClF4N10O4 and a molecular weight of 831.23 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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: 178163022
• Molecular Formula: C40H35ClF4N10O4
• Molecular Weight: 831.23 g/mol
• Exact Mass: 830.25
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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: Cc1ccc(-c2ncnc(C(=O)N3CCC4(CC3)CC(C)c3c4c(=O)n4nc(-c5cc(C)nc(C)c5F)nc4n3CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c2O)cn1
• InChI: InChI=1S/C40H35ClF4N10O4/c1-19-15-39(9-11-53(12-10-39)37(59)32-34(57)31(47-18-48-32)23-6-5-20(2)46-16-23)29-33(19)54(17-28(56)50-27-8-7-24(14-26(27)41)40(43,44)45)38-51-35(52-55(38)36(29)58)25-13-21(3)49-22(4)30(25)42/h5-8,13-14,16,18-19,57H,9-12,15,17H2,1-4H3,(H,50,56)
• InChIKey: FMJDZRDBSPNKSK-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 173.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.23
LogP ≤ 5	6.57
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-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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 178163022) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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 Cc1ccc(-c2ncnc(C(=O)N3CCC4(CC3)CC(C)c3c4c(=O)n4nc(-c5cc(C)nc(C)c5F)nc4n3CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c2O)cn1.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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 FMJDZRDBSPNKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35ClF4N10O4/c1-19-15-39(9-11-53(12-10-39)37(59)32-34(57)31(47-18-48-32)23-6-5-20(2)46-16-23)29-33(19)54(17-28(56)50-27-8-7-24(14-26(27)41)40(43,44)45)38-51-35(52-55(38)36(29)58)25-13-21(3)49-22(4)30(25)42/h5-8,13-14,16,18-19,57H,9-12,15,17H2,1-4H3,(H,50,56).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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-[11-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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 831.23 g/mol, XLogP of 6.57, 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-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1'-[5-hydroxy-6-(6-methyl-3-pyridinyl)pyrimidine-4-carbonyl]-6-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 178163022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).