N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide

C28H28FN3O4 — CID 1439666

About N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide

N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide (PubChem CID 1439666) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
• PubChem CID: 1439666
• Molecular Formula: C28H28FN3O4
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.21
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccccn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H28FN3O4/c29-20-11-9-19(10-12-20)26(27(33)31-21-6-2-1-3-7-21)32(28(34)23-8-4-5-15-30-23)22-13-14-24-25(18-22)36-17-16-35-24/h4-5,8-15,18,21,26H,1-3,6-7,16-17H2,(H,31,33)/t26-/m0/s1
• InChIKey: ZJZVRPKBCFGYLE-SANMLTNESA-N
• XLogP: 4.83
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide?

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide (CID 1439666) is N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide is O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccccn1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide?

The InChIKey is ZJZVRPKBCFGYLE-SANMLTNESA-N. The full InChI is InChI=1S/C28H28FN3O4/c29-20-11-9-19(10-12-20)26(27(33)31-21-6-2-1-3-7-21)32(28(34)23-8-4-5-15-30-23)22-13-14-24-25(18-22)36-17-16-35-24/h4-5,8-15,18,21,26H,1-3,6-7,16-17H2,(H,31,33)/t26-/m0/s1.

What are the key properties of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide?

N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide is sourced from PubChem (CID 1439666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).