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

C38H47F3N4O4 — CID 155147083

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(3,3,3-trifluoropropyl)spiro[2H-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-[1-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide (PubChem CID 155147083) has the molecular formula C38H47F3N4O4 and a molecular weight of 680.81 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-[1-(3,3,3-trifluoropropyl)spiro[2H-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-[1-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
• PubChem CID: 155147083
• Molecular Formula: C38H47F3N4O4
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.35
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
• SMILES: CCN(c1cc(-c2ccc3c(c2)N(CCC(F)(F)F)CC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C38H47F3N4O4/c1-5-45(29-8-14-48-15-9-29)33-21-28(19-30(26(33)4)35(46)42-22-31-24(2)18-25(3)43-36(31)47)27-6-7-32-34(20-27)44(13-10-38(39,40)41)23-37(32)11-16-49-17-12-37/h6-7,18-21,29H,5,8-17,22-23H2,1-4H3,(H,42,46)(H,43,47)
• InChIKey: CTQGJJVRSADJCY-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	6.72
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-[1-(3,3,3-trifluoropropyl)spiro[2H-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-[1-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide (CID 155147083) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(3,3,3-trifluoropropyl)spiro[2H-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-[1-(3,3,3-trifluoropropyl)spiro[2H-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-[1-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide is CCN(c1cc(-c2ccc3c(c2)N(CCC(F)(F)F)CC32CCOCC2)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-[1-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide?

The InChIKey is CTQGJJVRSADJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N4O4/c1-5-45(29-8-14-48-15-9-29)33-21-28(19-30(26(33)4)35(46)42-22-31-24(2)18-25(3)43-36(31)47)27-6-7-32-34(20-27)44(13-10-38(39,40)41)23-37(32)11-16-49-17-12-37/h6-7,18-21,29H,5,8-17,22-23H2,1-4H3,(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-[1-(3,3,3-trifluoropropyl)spiro[2H-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-[1-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide has a molecular weight of 680.81 g/mol, XLogP of 6.72, 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-[1-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide is sourced from PubChem (CID 155147083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).