N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride

C30H45ClF3N5O5 — CID 67511864

About N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride

N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride (PubChem CID 67511864) has the molecular formula C30H45ClF3N5O5 and a molecular weight of 648.17 g/mol. Its IUPAC name is N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride
• PubChem CID: 67511864
• Molecular Formula: C30H45ClF3N5O5
• Molecular Weight: 648.17 g/mol
• Exact Mass: 647.31
• IUPAC Name: N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride
• SMILES: CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)[C@H](N)C(C)C)C3)cc21.Cl
• InChI: InChI=1S/C30H44F3N5O5.ClH/c1-8-24(39)35-11-13-37-22-14-20(21(30(31,32)33)15-23(22)43-29(6,7)28(37)42)26(40)38(18(4)5)19-10-9-12-36(16-19)27(41)25(34)17(2)3;/h14-15,17-19,25H,8-13,16,34H2,1-7H3,(H,35,39);1H/t19-,25-;/m1./s1
• InChIKey: INZRGTPYQMCCBL-HOUTYYGFSA-N
• XLogP: 3.98
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.17
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride?

The IUPAC name of N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride (CID 67511864) is N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride.

What is the SMILES notation for N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride?

The canonical SMILES for N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)[C@H](N)C(C)C)C3)cc21.Cl.

What is the InChIKey of N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride?

The InChIKey is INZRGTPYQMCCBL-HOUTYYGFSA-N. The full InChI is InChI=1S/C30H44F3N5O5.ClH/c1-8-24(39)35-11-13-37-22-14-20(21(30(31,32)33)15-23(22)43-29(6,7)28(37)42)26(40)38(18(4)5)19-10-9-12-36(16-19)27(41)25(34)17(2)3;/h14-15,17-19,25H,8-13,16,34H2,1-7H3,(H,35,39);1H/t19-,25-;/m1./s1.

What are the key properties of N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride?

N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride has a molecular weight of 648.17 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 67511864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).