2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide

C26H26Cl2FN3O2 — CID 4237560

IUPAC2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C26H26Cl2FN3O2/c1-18(34-25-11-6-20(27)16-23(25)28)26(33)30-21-7-9-22(10-8-21)32-14-12-31(13-15-32)17-19-4-2-3-5-24(19)29/h2-11,16,18H,12-15,17H2,1H3,(H,30,33)
InChIKeyHHOJRWLCBNKRQV-UHFFFAOYSA-N
MW502.42 g/mol
LogP5.86
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide

2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide (PubChem CID 4237560) has the molecular formula C26H26Cl2FN3O2 and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
PubChem CID4237560
Molecular FormulaC26H26Cl2FN3O2
Molecular Weight502.42 g/mol
Exact Mass501.14
IUPAC Name2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C26H26Cl2FN3O2/c1-18(34-25-11-6-20(27)16-23(25)28)26(33)30-21-7-9-22(10-8-21)32-14-12-31(13-15-32)17-19-4-2-3-5-24(19)29/h2-11,16,18H,12-15,17H2,1H3,(H,30,33)
InChIKeyHHOJRWLCBNKRQV-UHFFFAOYSA-N
XLogP5.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 1293927
(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 1093478
2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 3971845
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 46540861
(2R)-2-(2,4-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide
CID 8870855
(2R)-2-(2-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 39126898
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 650852
3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318173
(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 25336134
(2R)-2-(2,4-dichlorophenoxy)-N-(2-fluorophenyl)propanamide
CID 881150

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide (CID 4237560) is 2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide?
The InChIKey is HHOJRWLCBNKRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O2/c1-18(34-25-11-6-20(27)16-23(25)28)26(33)30-21-7-9-22(10-8-21)32-14-12-31(13-15-32)17-19-4-2-3-5-24(19)29/h2-11,16,18H,12-15,17H2,1H3,(H,30,33).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide has a molecular weight of 502.42 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 4237560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).