2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide

C31H39F3N4O5 — CID 143821188

About 2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide

2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide (PubChem CID 143821188) has the molecular formula C31H39F3N4O5 and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
• PubChem CID: 143821188
• Molecular Formula: C31H39F3N4O5
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.29
• IUPAC Name: 2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
• SMILES: CCC(=O)NCCN1C(=O)C(C)(c2cccc(OC)c2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21
• InChI: InChI=1S/C31H39F3N4O5/c1-6-27(39)36-13-14-37-25-16-23(28(40)38(19(2)3)21-10-8-12-35-18-21)24(31(32,33)34)17-26(25)43-30(4,29(37)41)20-9-7-11-22(15-20)42-5/h7,9,11,15-17,19,21,35H,6,8,10,12-14,18H2,1-5H3,(H,36,39)/t21-,30?/m1/s1
• InChIKey: BAQBCWJIFVTVSN-BPADPFCFSA-N
• XLogP: 4.48
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide (CID 143821188) is 2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide.

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

The canonical SMILES for 2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide is CCC(=O)NCCN1C(=O)C(C)(c2cccc(OC)c2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21.

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

The InChIKey is BAQBCWJIFVTVSN-BPADPFCFSA-N. The full InChI is InChI=1S/C31H39F3N4O5/c1-6-27(39)36-13-14-37-25-16-23(28(40)38(19(2)3)21-10-8-12-35-18-21)24(31(32,33)34)17-26(25)43-30(4,29(37)41)20-9-7-11-22(15-20)42-5/h7,9,11,15-17,19,21,35H,6,8,10,12-14,18H2,1-5H3,(H,36,39)/t21-,30?/m1/s1.

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

2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide has a molecular weight of 604.67 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 143821188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).