(2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C16H15F3N4O3 — CID 8946258

About (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946258) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 8946258
• Molecular Formula: C16H15F3N4O3
• Molecular Weight: 368.32 g/mol
• Exact Mass: 368.11
• IUPAC Name: (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc2O1
• InChI: InChI=1S/C16H15F3N4O3/c1-20-15(25)12-8-23(10-4-2-3-5-11(10)26-12)14(24)9-22-7-6-13(21-22)16(17,18)19/h2-7,12H,8-9H2,1H3,(H,20,25)/t12-/m0/s1
• InChIKey: HRMAEJMPQGHNSU-LBPRGKRZSA-N
• XLogP: 1.44
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.32
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946258) is (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc2O1.

What is the InChIKey of (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is HRMAEJMPQGHNSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-20-15(25)12-8-23(10-4-2-3-5-11(10)26-12)14(24)9-22-7-6-13(21-22)16(17,18)19/h2-7,12H,8-9H2,1H3,(H,20,25)/t12-/m0/s1.

What are the key properties of (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 368.32 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).