3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C32H31F6N5O3 — CID 5157042

About 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 5157042) has the molecular formula C32H31F6N5O3 and a molecular weight of 647.62 g/mol. Its IUPAC name is 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 5157042
• Molecular Formula: C32H31F6N5O3
• Molecular Weight: 647.62 g/mol
• Exact Mass: 647.23
• IUPAC Name: 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: CN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O
• InChI: InChI=1S/C32H31F6N5O3/c1-40(19-22-8-4-2-5-9-22)27(44)20-42-21-43(26-10-6-3-7-11-26)30(28(42)45)12-14-41(15-13-30)29(46)39-25-17-23(31(33,34)35)16-24(18-25)32(36,37)38/h2-11,16-18H,12-15,19-21H2,1H3,(H,39,46)
• InChIKey: NDGCZEBEVLQTAU-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.62
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 5157042) is 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O.

What is the InChIKey of 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is NDGCZEBEVLQTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F6N5O3/c1-40(19-22-8-4-2-5-9-22)27(44)20-42-21-43(26-10-6-3-7-11-26)30(28(42)45)12-14-41(15-13-30)29(46)39-25-17-23(31(33,34)35)16-24(18-25)32(36,37)38/h2-11,16-18H,12-15,19-21H2,1H3,(H,39,46).

What are the key properties of 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 647.62 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 5157042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).