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

C23H28ClF3N4O3S — CID 58873274

IUPACN-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC1CCN(c2nc(C(F)(F)Cl)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C23H28ClF3N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(24,26)27)13-28-22(32)15(2)16-4-6-19(18(25)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)
InChIKeyKDZSFXWPPAMNQE-UHFFFAOYSA-N
MW533.02 g/mol
LogP4.54
Rot. Bonds8

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

N-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873274) has the molecular formula C23H28ClF3N4O3S and a molecular weight of 533.02 g/mol. Its IUPAC name is N-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873274
Molecular FormulaC23H28ClF3N4O3S
Molecular Weight533.02 g/mol
Exact Mass532.15
IUPAC NameN-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC1CCN(c2nc(C(F)(F)Cl)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C23H28ClF3N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(24,26)27)13-28-22(32)15(2)16-4-6-19(18(25)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)
InChIKeyKDZSFXWPPAMNQE-UHFFFAOYSA-N
XLogP4.54
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873274) is N-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC1CCN(c2nc(C(F)(F)Cl)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of N-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is KDZSFXWPPAMNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(24,26)27)13-28-22(32)15(2)16-4-6-19(18(25)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32).
What are the key properties of N-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[6-[chloro(difluoro)methyl]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 533.02 g/mol, XLogP of 4.54, 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]-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).