(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone

C21H23ClF2N2OS — CID 146025790

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCSc2ccccc2)CC1
InChIInChI=1S/C21H23ClF2N2OS/c22-18-14-16(6-7-19(18)23)20(27)26-11-8-21(24,9-12-26)15-25-10-13-28-17-4-2-1-3-5-17/h1-7,14,25H,8-13,15H2
InChIKeyKMPDUOAXELDMAP-UHFFFAOYSA-N
MW424.94 g/mol
LogP4.81
Rot. Bonds7

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone (PubChem CID 146025790) has the molecular formula C21H23ClF2N2OS and a molecular weight of 424.94 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone
PubChem CID146025790
Molecular FormulaC21H23ClF2N2OS
Molecular Weight424.94 g/mol
Exact Mass424.12
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCSc2ccccc2)CC1
InChIInChI=1S/C21H23ClF2N2OS/c22-18-14-16(6-7-19(18)23)20(27)26-11-8-21(24,9-12-26)15-25-10-13-28-17-4-2-1-3-5-17/h1-7,14,25H,8-13,15H2
InChIKeyKMPDUOAXELDMAP-UHFFFAOYSA-N
XLogP4.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(3-phenylpropylamino)methyl]piperidin-1-yl]methanone
CID 132256764
[4-(4-Chloro-phenylsulfanylmethyl)-phenyl]-(4-methyl-piperidin-1-yl)-methanone
CID 1153922
2-fluoro-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 2985265
3-chloro-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 16277985
2-chloro-N-(2-phenylsulfanylethyl)benzamide
CID 2284706
1-(4-{[(4-Chlorophenyl)thio]methyl}benzoyl)-4-methylpiperazine
CID 2200941
N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 2579405
2-fluoro-N-[2-(phenylthio)ethyl]benzamide
CID 6457810
4-fluoro-N-({1-[4-(methylthio)benzyl]piperidin-3-yl}methyl)benzamide
CID 16188996
4-fluoro-N-({1-[3-(methylthio)benzyl]-3-piperidinyl}methyl)benzamide
CID 16191306
N-[(4-chlorophenyl)methyl]-4-(4-fluorobenzoyl)thiomorpholine-2-carboxamide
CID 16254594
3-Chloro-N-[1-((E)-3-phenyl-allyl)-piperidin-4-yl]-benzamide
CID 44397310

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone (CID 146025790) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCSc2ccccc2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is KMPDUOAXELDMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N2OS/c22-18-14-16(6-7-19(18)23)20(27)26-11-8-21(24,9-12-26)15-25-10-13-28-17-4-2-1-3-5-17/h1-7,14,25H,8-13,15H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 424.94 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 146025790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).