N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide

C31H34F2N4O3 — CID 98101867

About N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide

N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide (PubChem CID 98101867) has the molecular formula C31H34F2N4O3 and a molecular weight of 548.63 g/mol. Its IUPAC name is N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide.

Molecular Properties

• Compound Name: N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
• PubChem CID: 98101867
• Molecular Formula: C31H34F2N4O3
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.26
• IUPAC Name: N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
• SMILES: O=C(CCCC(=O)N(Cc1ccccc1F)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1
• InChI: InChI=1S/C31H34F2N4O3/c32-24-18-16-22(17-19-24)30(31(40)35-25-10-2-1-3-11-25)37(21-23-9-4-5-12-26(23)33)29(39)15-8-14-28(38)36-27-13-6-7-20-34-27/h4-7,9,12-13,16-20,25,30H,1-3,8,10-11,14-15,21H2,(H,35,40)(H,34,36,38)/t30-/m0/s1
• InChIKey: AESWPWOHJCWXBF-PMERELPUSA-N
• XLogP: 5.69
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide?

The IUPAC name of N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide (CID 98101867) is N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide.

What is the SMILES notation for N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide?

The canonical SMILES for N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide is O=C(CCCC(=O)N(Cc1ccccc1F)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1.

What is the InChIKey of N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide?

The InChIKey is AESWPWOHJCWXBF-PMERELPUSA-N. The full InChI is InChI=1S/C31H34F2N4O3/c32-24-18-16-22(17-19-24)30(31(40)35-25-10-2-1-3-11-25)37(21-23-9-4-5-12-26(23)33)29(39)15-8-14-28(38)36-27-13-6-7-20-34-27/h4-7,9,12-13,16-20,25,30H,1-3,8,10-11,14-15,21H2,(H,35,40)(H,34,36,38)/t30-/m0/s1.

What are the key properties of N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide?

N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide has a molecular weight of 548.63 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 98101867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).