N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide

C24H22ClFN2O3 — CID 167711956

IUPACN-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(Cl)nc3)c(O)c2)cc1F
InChIInChI=1S/C24H22ClFN2O3/c1-3-24(31)28(2)20-9-7-16(12-19(20)26)17-6-8-18(22(30)13-17)21(29)10-4-15-5-11-23(25)27-14-15/h5-9,11-14,30H,3-4,10H2,1-2H3
InChIKeyWGCPWHDGCLZUNW-UHFFFAOYSA-N
MW440.90 g/mol
LogP5.43
Rot. Bonds7

About N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide

N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide (PubChem CID 167711956) has the molecular formula C24H22ClFN2O3 and a molecular weight of 440.90 g/mol. Its IUPAC name is N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide
PubChem CID167711956
Molecular FormulaC24H22ClFN2O3
Molecular Weight440.90 g/mol
Exact Mass440.13
IUPAC NameN-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(Cl)nc3)c(O)c2)cc1F
InChIInChI=1S/C24H22ClFN2O3/c1-3-24(31)28(2)20-9-7-16(12-19(20)26)17-6-8-18(22(30)13-17)21(29)10-4-15-5-11-23(25)27-14-15/h5-9,11-14,30H,3-4,10H2,1-2H3
InChIKeyWGCPWHDGCLZUNW-UHFFFAOYSA-N
XLogP5.43
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-4-[3-hydroxy-4-[3-(6-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylpropanamide
CID 167660370
N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide
CID 167542746
N-[4-[4-[3-(6-amino-3-pyridinyl)propanoyl]-3-hydroxyphenyl]phenyl]-N-methylpropanamide;N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]phenyl]-N-methylpropanamide;N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-3-hydroxyphenyl]phenyl]-N-methylpropanamide;N-[4-[4-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]phenyl]-N-methylpropanamide
CID 167653829
N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methylphenyl]phenyl]-N-methylpropanamide;N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-3-methylphenyl]phenyl]-N-methylpropanamide;N-[4-[4-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-methylphenyl]phenyl]-N-methylpropanamide
CID 167667597
N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide
CID 167638558
N-[4-[3-chloro-4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide
CID 167558203
N-[4-[4-[3-(6-amino-3-pyridinyl)propanoyl]-2-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide;N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-2-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide;N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-2-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide;N-[2-fluoro-4-[4-[3-(6-fluoro-3-pyridinyl)propanoyl]-2-hydroxyphenyl]phenyl]-N-methylpropanamide;N-[2-fluoro-4-[2-hydroxy-4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylpropanamide
CID 167671290
N-[4-[4-[3-(6-amino-3-pyridinyl)propanoyl]-3-chlorophenyl]phenyl]-N-methylpropanamide
CID 167616132
N-[2-hydroxy-4-[4-(3-pyridin-3-ylpropanoyl)phenyl]phenyl]-N-methylpropanamide
CID 167635364
N-[4-[4-[3-(6-amino-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-ethylpropanamide
CID 167655500
N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide
CID 167657462
N-cyclobutyl-N-[2-fluoro-4-[4-[3-(6-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]propanamide
CID 167703477

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide?
The IUPAC name of N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide (CID 167711956) is N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide.
What is the SMILES notation for N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide?
The canonical SMILES for N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide is CCC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(Cl)nc3)c(O)c2)cc1F.
What is the InChIKey of N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide?
The InChIKey is WGCPWHDGCLZUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O3/c1-3-24(31)28(2)20-9-7-16(12-19(20)26)17-6-8-18(22(30)13-17)21(29)10-4-15-5-11-23(25)27-14-15/h5-9,11-14,30H,3-4,10H2,1-2H3.
What are the key properties of N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide?
N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide has a molecular weight of 440.90 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide is sourced from PubChem (CID 167711956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).