4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide

C20H21ClF2N2O3 — CID 55502602

IUPAC4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
SMILESCNC(=O)C(NC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C20H21ClF2N2O3/c1-12-10-14(21)6-8-17(12)28-9-3-4-18(26)25-19(20(27)24-2)13-5-7-15(22)16(23)11-13/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyMCUXRLXMAXVYML-UHFFFAOYSA-N
MW410.85 g/mol
LogP3.69
Rot. Bonds8

About 4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide

4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide (PubChem CID 55502602) has the molecular formula C20H21ClF2N2O3 and a molecular weight of 410.85 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
PubChem CID55502602
Molecular FormulaC20H21ClF2N2O3
Molecular Weight410.85 g/mol
Exact Mass410.12
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
SMILESCNC(=O)C(NC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C20H21ClF2N2O3/c1-12-10-14(21)6-8-17(12)28-9-3-4-18(26)25-19(20(27)24-2)13-5-7-15(22)16(23)11-13/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyMCUXRLXMAXVYML-UHFFFAOYSA-N
XLogP3.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790441
4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790503
4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
CID 55501712
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 134051712
4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide
CID 4125851
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
4-(4-chloro-2-methylphenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 4795998
4-(4-chloro-2-methylphenoxy)-N-(5-fluoro-2-methylphenyl)butanamide
CID 18226308
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
3-chloro-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 134051673
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 55483855

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide (CID 55502602) is 4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide is CNC(=O)C(NC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
The InChIKey is MCUXRLXMAXVYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O3/c1-12-10-14(21)6-8-17(12)28-9-3-4-18(26)25-19(20(27)24-2)13-5-7-15(22)16(23)11-13/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide has a molecular weight of 410.85 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide is sourced from PubChem (CID 55502602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).