8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C28H26ClFN4O4 — CID 42821257

About 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 42821257) has the molecular formula C28H26ClFN4O4 and a molecular weight of 536.99 g/mol. Its IUPAC name is 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 42821257
• Molecular Formula: C28H26ClFN4O4
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.16
• IUPAC Name: 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: O=C(NCc1ccncc1)C1COC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1C(=O)c1cccc(F)c1
• InChI: InChI=1S/C28H26ClFN4O4/c29-22-6-4-20(5-7-22)26(36)33-14-10-28(11-15-33)34(27(37)21-2-1-3-23(30)16-21)24(18-38-28)25(35)32-17-19-8-12-31-13-9-19/h1-9,12-13,16,24H,10-11,14-15,17-18H2,(H,32,35)
• InChIKey: YFNTZIDSFPSHHY-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 42821257) is 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NCc1ccncc1)C1COC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1C(=O)c1cccc(F)c1.

What is the InChIKey of 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is YFNTZIDSFPSHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O4/c29-22-6-4-20(5-7-22)26(36)33-14-10-28(11-15-33)34(27(37)21-2-1-3-23(30)16-21)24(18-38-28)25(35)32-17-19-8-12-31-13-9-19/h1-9,12-13,16,24H,10-11,14-15,17-18H2,(H,32,35).

What are the key properties of 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 536.99 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 42821257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).