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-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide

C38H46F3N5O5 — CID 155153000

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-methyl-2-oxospiro[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-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide (PubChem CID 155153000) has the molecular formula C38H46F3N5O5 and a molecular weight of 709.81 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-methyl-2-oxospiro[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-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide
• PubChem CID: 155153000
• Molecular Formula: C38H46F3N5O5
• Molecular Weight: 709.81 g/mol
• Exact Mass: 709.35
• 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-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide
• SMILES: CCN(c1cc(-c2ccc3c(c2)N(C)C(=O)C32CCOCC2)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C38H46F3N5O5/c1-6-46(27-9-13-45(14-10-27)22-38(39,40)41)31-20-26(25-7-8-30-32(19-25)44(4)36(49)37(30)11-15-51-16-12-37)18-28(24(31)3)34(47)42-21-29-33(50-5)17-23(2)43-35(29)48/h7-8,17-20,27H,6,9-16,21-22H2,1-5H3,(H,42,47)(H,43,48)
• InChIKey: NYNPSDQQEQUMSW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.81
LogP ≤ 5	5.47
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-methyl-2-oxospiro[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-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide (CID 155153000) 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-methyl-2-oxospiro[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-methyl-2-oxospiro[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-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide is CCN(c1cc(-c2ccc3c(c2)N(C)C(=O)C32CCOCC2)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-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide?

The InChIKey is NYNPSDQQEQUMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N5O5/c1-6-46(27-9-13-45(14-10-27)22-38(39,40)41)31-20-26(25-7-8-30-32(19-25)44(4)36(49)37(30)11-15-51-16-12-37)18-28(24(31)3)34(47)42-21-29-33(50-5)17-23(2)43-35(29)48/h7-8,17-20,27H,6,9-16,21-22H2,1-5H3,(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-methyl-2-oxospiro[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-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide has a molecular weight of 709.81 g/mol, XLogP of 5.47, 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-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide is sourced from PubChem (CID 155153000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).