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

C28H32F7N3O2 — CID 58169932

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

(2S,5S,7R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 58169932) has the molecular formula C28H32F7N3O2 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2S,5S,7R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,7R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 58169932
• Molecular Formula: C28H32F7N3O2
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.24
• IUPAC Name: (2S,5S,7R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: COC[C@@H]1CC[C@@]2(CCN(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)N1
• InChI: InChI=1S/C28H32F7N3O2/c1-17-10-21(29)4-5-23(17)24-14-26(7-6-22(36-26)16-40-3)8-9-38(24)25(39)37(2)15-18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h4-5,10-13,22,24,36H,6-9,14-16H2,1-3H3/t22-,24+,26-/m0/s1
• InChIKey: BHUDWHNSQHUJEV-FBILRYNDSA-N
• XLogP: 6.70
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S,5S,7R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide (CID 58169932) is (2S,5S,7R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide.

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

The canonical SMILES for (2S,5S,7R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide is COC[C@@H]1CC[C@@]2(CCN(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)N1.

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

The InChIKey is BHUDWHNSQHUJEV-FBILRYNDSA-N. The full InChI is InChI=1S/C28H32F7N3O2/c1-17-10-21(29)4-5-23(17)24-14-26(7-6-22(36-26)16-40-3)8-9-38(24)25(39)37(2)15-18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h4-5,10-13,22,24,36H,6-9,14-16H2,1-3H3/t22-,24+,26-/m0/s1.

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

(2S,5S,7R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 575.57 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,7R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 58169932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).