N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H31F3N4O4 — CID 46241827

About N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46241827) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 46241827
• Molecular Formula: C26H31F3N4O4
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ncc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1C
• InChI: InChI=1S/C26H31F3N4O4/c1-16-10-19(12-31-24(16)37-2)25(36)8-6-21(7-9-25)33-14-20(15-33)32-22(34)13-30-23(35)17-4-3-5-18(11-17)26(27,28)29/h3-5,10-12,20-21,36H,6-9,13-15H2,1-2H3,(H,30,35)(H,32,34)
• InChIKey: YCUKJXACAKDNPS-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46241827) is N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1ncc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1C.

What is the InChIKey of N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is YCUKJXACAKDNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-16-10-19(12-31-24(16)37-2)25(36)8-6-21(7-9-25)33-14-20(15-33)32-22(34)13-30-23(35)17-4-3-5-18(11-17)26(27,28)29/h3-5,10-12,20-21,36H,6-9,13-15H2,1-2H3,(H,30,35)(H,32,34).

What are the key properties of N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 520.55 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46241827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).