N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide

C27H29ClF3N5O3 — CID 67299504

About N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide

N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide (PubChem CID 67299504) has the molecular formula C27H29ClF3N5O3 and a molecular weight of 564.01 g/mol. Its IUPAC name is N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 67299504
• Molecular Formula: C27H29ClF3N5O3
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.19
• IUPAC Name: N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide
• SMILES: CC(C)C(NC(=O)c1ncnc2ccc(C(F)(F)F)nc12)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C27H29ClF3N5O3/c1-15(2)20(35-23(37)22-21-18(32-14-33-22)9-10-19(34-21)27(29,30)31)24(38)36-12-11-26(39,25(3,4)13-36)16-5-7-17(28)8-6-16/h5-10,14-15,20,39H,11-13H2,1-4H3,(H,35,37)
• InChIKey: PCCLLJBUISOUJD-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide?

The IUPAC name of N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide (CID 67299504) is N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide is CC(C)C(NC(=O)c1ncnc2ccc(C(F)(F)F)nc12)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is PCCLLJBUISOUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N5O3/c1-15(2)20(35-23(37)22-21-18(32-14-33-22)9-10-19(34-21)27(29,30)31)24(38)36-12-11-26(39,25(3,4)13-36)16-5-7-17(28)8-6-16/h5-10,14-15,20,39H,11-13H2,1-4H3,(H,35,37).

What are the key properties of N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide?

N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 564.01 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 67299504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).