3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

C21H27ClF2N4O — CID 25379410

About 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide (PubChem CID 25379410) has the molecular formula C21H27ClF2N4O and a molecular weight of 424.92 g/mol. Its IUPAC name is 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• PubChem CID: 25379410
• Molecular Formula: C21H27ClF2N4O
• Molecular Weight: 424.92 g/mol
• Exact Mass: 424.18
• IUPAC Name: 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• SMILES: Cc1nn(C)c(Cl)c1CN1CCC[C@@H](CCC(=O)NCc2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C21H27ClF2N4O/c1-14-17(21(22)27(2)26-14)13-28-9-3-4-15(12-28)6-8-20(29)25-11-16-5-7-18(23)19(24)10-16/h5,7,10,15H,3-4,6,8-9,11-13H2,1-2H3,(H,25,29)/t15-/m0/s1
• InChIKey: NNTAIFPQXMBXNX-HNNXBMFYSA-N
• XLogP: 3.97
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.92
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?

The IUPAC name of 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide (CID 25379410) is 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide.

What is the SMILES notation for 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?

The canonical SMILES for 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide is Cc1nn(C)c(Cl)c1CN1CCC[C@@H](CCC(=O)NCc2ccc(F)c(F)c2)C1.

What is the InChIKey of 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?

The InChIKey is NNTAIFPQXMBXNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27ClF2N4O/c1-14-17(21(22)27(2)26-14)13-28-9-3-4-15(12-28)6-8-20(29)25-11-16-5-7-18(23)19(24)10-16/h5,7,10,15H,3-4,6,8-9,11-13H2,1-2H3,(H,25,29)/t15-/m0/s1.

What are the key properties of 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?

3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide has a molecular weight of 424.92 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 25379410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).