(3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C25H30F3N5O5 — CID 67331349

About (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67331349) has the molecular formula C25H30F3N5O5 and a molecular weight of 537.54 g/mol. Its IUPAC name is (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
• PubChem CID: 67331349
• Molecular Formula: C25H30F3N5O5
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.22
• IUPAC Name: (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
• SMILES: CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2Cc1cnc[nH]1)[C@@H]1CCCN(C(=O)O)C1
• InChI: InChI=1S/C25H30F3N5O5/c1-14(2)33(16-6-5-7-31(12-16)23(36)37)21(34)17-8-19-20(9-18(17)25(26,27)28)38-24(3,4)22(35)32(19)11-15-10-29-13-30-15/h8-10,13-14,16H,5-7,11-12H2,1-4H3,(H,29,30)(H,36,37)/t16-/m1/s1
• InChIKey: BVMOMDVVDCSPAF-MRXNPFEDSA-N
• XLogP: 4.13
• TPSA: 119.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67331349) is (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2Cc1cnc[nH]1)[C@@H]1CCCN(C(=O)O)C1.

What is the InChIKey of (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?

The InChIKey is BVMOMDVVDCSPAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30F3N5O5/c1-14(2)33(16-6-5-7-31(12-16)23(36)37)21(34)17-8-19-20(9-18(17)25(26,27)28)38-24(3,4)22(35)32(19)11-15-10-29-13-30-15/h8-10,13-14,16H,5-7,11-12H2,1-4H3,(H,29,30)(H,36,37)/t16-/m1/s1.

What are the key properties of (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?

(3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 537.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-(1H-imidazol-5-ylmethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67331349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).