N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide

C22H29F2N5O — CID 53188745

About N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide

N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide (PubChem CID 53188745) has the molecular formula C22H29F2N5O and a molecular weight of 417.50 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
• PubChem CID: 53188745
• Molecular Formula: C22H29F2N5O
• Molecular Weight: 417.50 g/mol
• Exact Mass: 417.23
• IUPAC Name: N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
• SMILES: CCCNc1cc(N2CCC(CCC(=O)NCc3cc(F)cc(F)c3)CC2)ncn1
• InChI: InChI=1S/C22H29F2N5O/c1-2-7-25-20-13-21(28-15-27-20)29-8-5-16(6-9-29)3-4-22(30)26-14-17-10-18(23)12-19(24)11-17/h10-13,15-16H,2-9,14H2,1H3,(H,26,30)(H,25,27,28)
• InChIKey: KOHPVUWLKHEXLG-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.50
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?

The IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide (CID 53188745) is N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide.

What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?

The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide is CCCNc1cc(N2CCC(CCC(=O)NCc3cc(F)cc(F)c3)CC2)ncn1.

What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?

The InChIKey is KOHPVUWLKHEXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O/c1-2-7-25-20-13-21(28-15-27-20)29-8-5-16(6-9-29)3-4-22(30)26-14-17-10-18(23)12-19(24)11-17/h10-13,15-16H,2-9,14H2,1H3,(H,26,30)(H,25,27,28).

What are the key properties of N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?

N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide has a molecular weight of 417.50 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 53188745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).