N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C23H28ClF3N4O3S — CID 67445191

About N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 67445191) has the molecular formula C23H28ClF3N4O3S and a molecular weight of 533.02 g/mol. Its IUPAC name is N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
• PubChem CID: 67445191
• Molecular Formula: C23H28ClF3N4O3S
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
• SMILES: CC1CCN(C(NC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(C(F)(F)Cl)nc2)CC1
• InChI: InChI=1S/C23H28ClF3N4O3S/c1-14-8-10-31(11-9-14)21(17-5-7-20(28-13-17)23(24,26)27)29-22(32)15(2)16-4-6-19(18(25)12-16)30-35(3,33)34/h4-7,12-15,21,30H,8-11H2,1-3H3,(H,29,32)
• InChIKey: VJZUPPZFDDTYLG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The IUPAC name of N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 67445191) is N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

What is the SMILES notation for N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The canonical SMILES for N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC1CCN(C(NC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(C(F)(F)Cl)nc2)CC1.

What is the InChIKey of N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The InChIKey is VJZUPPZFDDTYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N4O3S/c1-14-8-10-31(11-9-14)21(17-5-7-20(28-13-17)23(24,26)27)29-22(32)15(2)16-4-6-19(18(25)12-16)30-35(3,33)34/h4-7,12-15,21,30H,8-11H2,1-3H3,(H,29,32).

What are the key properties of N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 533.02 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[chloro(difluoro)methyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 67445191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).