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

C23H32FN5O — CID 98749568

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

N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 98749568) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
• PubChem CID: 98749568
• Molecular Formula: C23H32FN5O
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.26
• IUPAC Name: N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
• SMILES: CCCNc1cc(N2CCC[C@@H](CCC(=O)N[C@H](C)c3ccc(F)cc3)C2)ncn1
• InChI: InChI=1S/C23H32FN5O/c1-3-12-25-21-14-22(27-16-26-21)29-13-4-5-18(15-29)6-11-23(30)28-17(2)19-7-9-20(24)10-8-19/h7-10,14,16-18H,3-6,11-13,15H2,1-2H3,(H,28,30)(H,25,26,27)/t17-,18+/m1/s1
• InChIKey: GOKIRESWKHIIAD-MSOLQXFVSA-N
• XLogP: 4.31
• 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	413.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 98749568) is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCCNc1cc(N2CCC[C@@H](CCC(=O)N[C@H](C)c3ccc(F)cc3)C2)ncn1.

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

The InChIKey is GOKIRESWKHIIAD-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-3-12-25-21-14-22(27-16-26-21)29-13-4-5-18(15-29)6-11-23(30)28-17(2)19-7-9-20(24)10-8-19/h7-10,14,16-18H,3-6,11-13,15H2,1-2H3,(H,28,30)(H,25,26,27)/t17-,18+/m1/s1.

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

N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 413.54 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 98749568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).