N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C22H29F2N5O — CID 95102837

About N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 95102837) has the molecular formula C22H29F2N5O and a molecular weight of 417.50 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
• PubChem CID: 95102837
• Molecular Formula: C22H29F2N5O
• Molecular Weight: 417.50 g/mol
• Exact Mass: 417.23
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
• SMILES: CCCNc1cc(N2CCC[C@H](CCC(=O)NCc3ccc(F)cc3F)C2)ncn1
• InChI: InChI=1S/C22H29F2N5O/c1-2-9-25-20-12-21(28-15-27-20)29-10-3-4-16(14-29)5-8-22(30)26-13-17-6-7-18(23)11-19(17)24/h6-7,11-12,15-16H,2-5,8-10,13-14H2,1H3,(H,26,30)(H,25,27,28)/t16-/m1/s1
• InChIKey: YAMZUQYXHORYLV-MRXNPFEDSA-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-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 95102837) is N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCCNc1cc(N2CCC[C@H](CCC(=O)NCc3ccc(F)cc3F)C2)ncn1.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

The InChIKey is YAMZUQYXHORYLV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29F2N5O/c1-2-9-25-20-12-21(28-15-27-20)29-10-3-4-16(14-29)5-8-22(30)26-13-17-6-7-18(23)11-19(17)24/h6-7,11-12,15-16H,2-5,8-10,13-14H2,1H3,(H,26,30)(H,25,27,28)/t16-/m1/s1.

What are the key properties of N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-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-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 95102837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).