4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one

C26H22F3N5O3 — CID 123299626

About 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one

4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 123299626) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one
• PubChem CID: 123299626
• Molecular Formula: C26H22F3N5O3
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.17
• IUPAC Name: 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one
• SMILES: NCc1cccc(-n2nc(C(F)(F)F)cc2C(O)Nc2cccc(C3OC(=O)Nc4ccccc43)c2)c1
• InChI: InChI=1S/C26H22F3N5O3/c27-26(28,29)22-13-21(34(33-22)18-8-3-5-15(11-18)14-30)24(35)31-17-7-4-6-16(12-17)23-19-9-1-2-10-20(19)32-25(36)37-23/h1-13,23-24,31,35H,14,30H2,(H,32,36)
• InChIKey: LMYMTIKPBXZBKK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 114.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?

The IUPAC name of 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one (CID 123299626) is 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one.

What is the SMILES notation for 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?

The canonical SMILES for 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one is NCc1cccc(-n2nc(C(F)(F)F)cc2C(O)Nc2cccc(C3OC(=O)Nc4ccccc43)c2)c1.

What is the InChIKey of 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?

The InChIKey is LMYMTIKPBXZBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c27-26(28,29)22-13-21(34(33-22)18-8-3-5-15(11-18)14-30)24(35)31-17-7-4-6-16(12-17)23-19-9-1-2-10-20(19)32-25(36)37-23/h1-13,23-24,31,35H,14,30H2,(H,32,36).

What are the key properties of 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?

4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 509.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]phenyl]-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 123299626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).