(3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C26H28F3N3O4 — CID 93136876

About (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93136876) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93136876
• Molecular Formula: C26H28F3N3O4
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.20
• IUPAC Name: (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: CC(C)CNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(F)cc3F)CC2)N1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H28F3N3O4/c1-16(2)14-30-23(33)22-15-36-26(32(22)24(34)17-3-5-18(27)6-4-17)9-11-31(12-10-26)25(35)20-8-7-19(28)13-21(20)29/h3-8,13,16,22H,9-12,14-15H2,1-2H3,(H,30,33)/t22-/m0/s1
• InChIKey: HPWMILSGWIWMOB-QFIPXVFZSA-N
• XLogP: 3.35
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93136876) is (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CC(C)CNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(F)cc3F)CC2)N1C(=O)c1ccc(F)cc1.

What is the InChIKey of (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is HPWMILSGWIWMOB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-16(2)14-30-23(33)22-15-36-26(32(22)24(34)17-3-5-18(27)6-4-17)9-11-31(12-10-26)25(35)20-8-7-19(28)13-21(20)29/h3-8,13,16,22H,9-12,14-15H2,1-2H3,(H,30,33)/t22-/m0/s1.

What are the key properties of (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 503.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93136876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).