4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide

C27H28F3N3O5 — CID 90456400

About 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide

4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456400) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 90456400
• Molecular Formula: C27H28F3N3O5
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.20
• IUPAC Name: 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1
• InChI: InChI=1S/C27H28F3N3O5/c1-16-3-5-19(31-25(36)17-4-6-20(24(35)15-34)22(11-17)27(28,29)30)13-21(16)18-12-23(26(37)32(2)14-18)33-7-9-38-10-8-33/h3-6,11-14,24,34-35H,7-10,15H2,1-2H3,(H,31,36)
• InChIKey: QHSZJJNKHFTMCO-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 104.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide (CID 90456400) is 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1.

What is the InChIKey of 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is QHSZJJNKHFTMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c1-16-3-5-19(31-25(36)17-4-6-20(24(35)15-34)22(11-17)27(28,29)30)13-21(16)18-12-23(26(37)32(2)14-18)33-7-9-38-10-8-33/h3-6,11-14,24,34-35H,7-10,15H2,1-2H3,(H,31,36).

What are the key properties of 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide?

4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 531.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).