4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide

C24H29F5N4O4 — CID 87427601

About 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide

4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide (PubChem CID 87427601) has the molecular formula C24H29F5N4O4 and a molecular weight of 532.51 g/mol. Its IUPAC name is 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide
• PubChem CID: 87427601
• Molecular Formula: C24H29F5N4O4
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.21
• IUPAC Name: 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide
• SMILES: CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC1(CC1)C(=O)N2CCNC(=O)C(F)F)[C@@H]1CCCNC1
• InChI: InChI=1S/C24H29F5N4O4/c1-13(2)33(14-4-3-7-30-12-14)21(35)15-10-17-18(11-16(15)24(27,28)29)37-23(5-6-23)22(36)32(17)9-8-31-20(34)19(25)26/h10-11,13-14,19,30H,3-9,12H2,1-2H3,(H,31,34)/t14-/m1/s1
• InChIKey: KTULHTOSYGJBKZ-CQSZACIVSA-N
• XLogP: 2.95
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide?

The IUPAC name of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide (CID 87427601) is 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide.

What is the SMILES notation for 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide?

The canonical SMILES for 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC1(CC1)C(=O)N2CCNC(=O)C(F)F)[C@@H]1CCCNC1.

What is the InChIKey of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide?

The InChIKey is KTULHTOSYGJBKZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H29F5N4O4/c1-13(2)33(14-4-3-7-30-12-14)21(35)15-10-17-18(11-16(15)24(27,28)29)37-23(5-6-23)22(36)32(17)9-8-31-20(34)19(25)26/h10-11,13-14,19,30H,3-9,12H2,1-2H3,(H,31,34)/t14-/m1/s1.

What are the key properties of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide?

4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide has a molecular weight of 532.51 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 87427601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).