N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide

C27H26FN3O2 — CID 42632720

About N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide

N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide (PubChem CID 42632720) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide
• PubChem CID: 42632720
• Molecular Formula: C27H26FN3O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.20
• IUPAC Name: N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide
• SMILES: Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccncc3F)cc(C3=NOC4(CCC4)C3)c2)cc1
• InChI: InChI=1S/C27H26FN3O2/c1-17-4-6-19(7-5-17)20-12-21(25-15-27(33-31-25)9-3-10-27)14-22(13-20)26(32)30-18(2)23-8-11-29-16-24(23)28/h4-8,11-14,16,18H,3,9-10,15H2,1-2H3,(H,30,32)/t18-/m1/s1
• InChIKey: WBXJCCQSGWIMID-GOSISDBHSA-N
• XLogP: 5.73
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide?

The IUPAC name of N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide (CID 42632720) is N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide.

What is the SMILES notation for N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide?

The canonical SMILES for N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccncc3F)cc(C3=NOC4(CCC4)C3)c2)cc1.

What is the InChIKey of N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide?

The InChIKey is WBXJCCQSGWIMID-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-17-4-6-19(7-5-17)20-12-21(25-15-27(33-31-25)9-3-10-27)14-22(13-20)26(32)30-18(2)23-8-11-29-16-24(23)28/h4-8,11-14,16,18H,3,9-10,15H2,1-2H3,(H,30,32)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide?

N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide has a molecular weight of 443.52 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide is sourced from PubChem (CID 42632720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).