N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide

C27H30F7N3O — CID 76692611

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 76692611) has the molecular formula C27H30F7N3O and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 76692611
• Molecular Formula: C27H30F7N3O
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.23
• IUPAC Name: N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: Cc1cc(F)ccc1C1CC2(CCCN2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H30F7N3O/c1-16-11-21(28)5-6-22(16)23-15-25(7-4-9-35-25)8-10-37(23)24(38)36(3)17(2)18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,17,23,35H,4,7-10,15H2,1-3H3
• InChIKey: MXSHJKLOPMKYOG-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide (CID 76692611) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide is Cc1cc(F)ccc1C1CC2(CCCN2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is MXSHJKLOPMKYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7N3O/c1-16-11-21(28)5-6-22(16)23-15-25(7-4-9-35-25)8-10-37(23)24(38)36(3)17(2)18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,17,23,35H,4,7-10,15H2,1-3H3.

What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 7.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 76692611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).