(3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C33H34F3N3O6 — CID 98421053

About (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 98421053) has the molecular formula C33H34F3N3O6 and a molecular weight of 625.64 g/mol. Its IUPAC name is (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 98421053
• Molecular Formula: C33H34F3N3O6
• Molecular Weight: 625.64 g/mol
• Exact Mass: 625.24
• IUPAC Name: (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: COc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N3C(=O)c2ccccc2C)cc1OC
• InChI: InChI=1S/C33H34F3N3O6/c1-21-7-4-5-10-25(21)31(42)39-26(29(40)37-19-22-8-6-9-24(17-22)33(34,35)36)20-45-32(39)13-15-38(16-14-32)30(41)23-11-12-27(43-2)28(18-23)44-3/h4-12,17-18,26H,13-16,19-20H2,1-3H3,(H,37,40)/t26-/m1/s1
• InChIKey: JDBSAPBQOJQHAQ-AREMUKBSSA-N
• XLogP: 4.82
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.64
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 98421053) is (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is COc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N3C(=O)c2ccccc2C)cc1OC.

What is the InChIKey of (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is JDBSAPBQOJQHAQ-AREMUKBSSA-N. The full InChI is InChI=1S/C33H34F3N3O6/c1-21-7-4-5-10-25(21)31(42)39-26(29(40)37-19-22-8-6-9-24(17-22)33(34,35)36)20-45-32(39)13-15-38(16-14-32)30(41)23-11-12-27(43-2)28(18-23)44-3/h4-12,17-18,26H,13-16,19-20H2,1-3H3,(H,37,40)/t26-/m1/s1.

What are the key properties of (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 625.64 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 98421053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).