N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide

C38H45F3N4O5 — CID 155152897

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide (PubChem CID 155152897) has the molecular formula C38H45F3N4O5 and a molecular weight of 694.79 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide
• PubChem CID: 155152897
• Molecular Formula: C38H45F3N4O5
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.33
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide
• SMILES: CCN(c1cc(-c2ccc3c(c2)N(CCC(F)(F)F)C(=O)C32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C38H45F3N4O5/c1-5-44(28-8-14-49-15-9-28)32-21-27(19-29(25(32)4)34(46)42-22-30-23(2)18-24(3)43-35(30)47)26-6-7-31-33(20-26)45(13-10-38(39,40)41)36(48)37(31)11-16-50-17-12-37/h6-7,18-21,28H,5,8-17,22H2,1-4H3,(H,42,46)(H,43,47)
• InChIKey: LKXIFCXBDKVMBX-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 103.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide (CID 155152897) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide is CCN(c1cc(-c2ccc3c(c2)N(CCC(F)(F)F)C(=O)C32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?

The InChIKey is LKXIFCXBDKVMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N4O5/c1-5-44(28-8-14-49-15-9-28)32-21-27(19-29(25(32)4)34(46)42-22-30-23(2)18-24(3)43-35(30)47)26-6-7-31-33(20-26)45(13-10-38(39,40)41)36(48)37(31)11-16-50-17-12-37/h6-7,18-21,28H,5,8-17,22H2,1-4H3,(H,42,46)(H,43,47).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide has a molecular weight of 694.79 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide is sourced from PubChem (CID 155152897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).