1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid

C26H30F3N3O5 — CID 153199210

About 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid

1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid (PubChem CID 153199210) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid
• PubChem CID: 153199210
• Molecular Formula: C26H30F3N3O5
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.21
• IUPAC Name: 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid
• SMILES: Cc1ccc(NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)c(CCCN2CCC(C(=O)O)CC2)c1
• InChI: InChI=1S/C26H30F3N3O5/c1-16-4-6-20(18(13-16)3-2-10-32-11-8-17(9-12-32)25(34)35)31-24(33)23-15-30-21-14-19(37-26(27,28)29)5-7-22(21)36-23/h4-7,13-14,17,23,30H,2-3,8-12,15H2,1H3,(H,31,33)(H,34,35)
• InChIKey: WJOUZQROAREDLB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid (CID 153199210) is 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid is Cc1ccc(NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)c(CCCN2CCC(C(=O)O)CC2)c1.

What is the InChIKey of 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid?

The InChIKey is WJOUZQROAREDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c1-16-4-6-20(18(13-16)3-2-10-32-11-8-17(9-12-32)25(34)35)31-24(33)23-15-30-21-14-19(37-26(27,28)29)5-7-22(21)36-23/h4-7,13-14,17,23,30H,2-3,8-12,15H2,1H3,(H,31,33)(H,34,35).

What are the key properties of 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid?

1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid has a molecular weight of 521.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 153199210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).