N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C22H30FN5O — CID 95102834

About N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 95102834) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
• PubChem CID: 95102834
• Molecular Formula: C22H30FN5O
• Molecular Weight: 399.51 g/mol
• Exact Mass: 399.24
• IUPAC Name: N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
• SMILES: CCCNc1cc(N2CCC[C@@H](CCC(=O)NCc3cccc(F)c3)C2)ncn1
• InChI: InChI=1S/C22H30FN5O/c1-2-10-24-20-13-21(27-16-26-20)28-11-4-6-17(15-28)8-9-22(29)25-14-18-5-3-7-19(23)12-18/h3,5,7,12-13,16-17H,2,4,6,8-11,14-15H2,1H3,(H,25,29)(H,24,26,27)/t17-/m0/s1
• InChIKey: MYCFVWLBWGZLEY-KRWDZBQOSA-N
• XLogP: 3.75
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.51
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

The IUPAC name of N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 95102834) is N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCCNc1cc(N2CCC[C@@H](CCC(=O)NCc3cccc(F)c3)C2)ncn1.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

The InChIKey is MYCFVWLBWGZLEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-2-10-24-20-13-21(27-16-26-20)28-11-4-6-17(15-28)8-9-22(29)25-14-18-5-3-7-19(23)12-18/h3,5,7,12-13,16-17H,2,4,6,8-11,14-15H2,1H3,(H,25,29)(H,24,26,27)/t17-/m0/s1.

What are the key properties of N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 399.51 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 95102834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).