3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide

C38H48F3N5O4 — CID 155152982

About 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide

3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide (PubChem CID 155152982) has the molecular formula C38H48F3N5O4 and a molecular weight of 695.83 g/mol. Its IUPAC name is 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide.

Molecular Properties

• Compound Name: 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide
• PubChem CID: 155152982
• Molecular Formula: C38H48F3N5O4
• Molecular Weight: 695.83 g/mol
• Exact Mass: 695.37
• IUPAC Name: 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide
• SMILES: CCN(c1cc(-c2ccc3c(c2)N(C)CC32CCOCC2)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C38H48F3N5O4/c1-6-46(28-9-13-45(14-10-28)23-38(39,40)41)32-20-27(26-7-8-31-33(19-26)44(4)22-37(31)11-15-50-16-12-37)18-29(25(32)3)35(47)42-21-30-34(49-5)17-24(2)43-36(30)48/h7-8,17-20,28H,6,9-16,21-23H2,1-5H3,(H,42,47)(H,43,48)
• InChIKey: BHHMEEBJJODXGJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 90.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.83
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide?

The IUPAC name of 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide (CID 155152982) is 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide.

What is the SMILES notation for 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide?

The canonical SMILES for 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide is CCN(c1cc(-c2ccc3c(c2)N(C)CC32CCOCC2)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCN(CC(F)(F)F)CC1.

What is the InChIKey of 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide?

The InChIKey is BHHMEEBJJODXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F3N5O4/c1-6-46(28-9-13-45(14-10-28)23-38(39,40)41)32-20-27(26-7-8-31-33(19-26)44(4)22-37(31)11-15-50-16-12-37)18-29(25(32)3)35(47)42-21-30-34(49-5)17-24(2)43-36(30)48/h7-8,17-20,28H,6,9-16,21-23H2,1-5H3,(H,42,47)(H,43,48).

What are the key properties of 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide?

3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide has a molecular weight of 695.83 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide is sourced from PubChem (CID 155152982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).