4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C26H24ClF3N4O4 — CID 67374183

About 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 67374183) has the molecular formula C26H24ClF3N4O4 and a molecular weight of 548.95 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 67374183
• Molecular Formula: C26H24ClF3N4O4
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.14
• IUPAC Name: 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: O=C(Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1)c1cccc2c1OCC(CO)N2c1ncccc1Cl
• InChI: InChI=1S/C26H24ClF3N4O4/c27-20-4-2-8-31-24(20)34-17(14-35)15-38-23-18(3-1-5-22(23)34)25(36)32-16-6-7-21(19(13-16)26(28,29)30)33-9-11-37-12-10-33/h1-8,13,17,35H,9-12,14-15H2,(H,32,36)
• InChIKey: CQNFDJROZUSEGV-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 67374183) is 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1)c1cccc2c1OCC(CO)N2c1ncccc1Cl.

What is the InChIKey of 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is CQNFDJROZUSEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O4/c27-20-4-2-8-31-24(20)34-17(14-35)15-38-23-18(3-1-5-22(23)34)25(36)32-16-6-7-21(19(13-16)26(28,29)30)33-9-11-37-12-10-33/h1-8,13,17,35H,9-12,14-15H2,(H,32,36).

What are the key properties of 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 548.95 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 67374183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).