N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide

C23H34Cl2FN3O2 — CID 175603557

IUPACN-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide
SMILESCC1CN(CCC2CCC(NC(=O)C(C)(C)O)CC2)CCN1c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C23H34Cl2FN3O2/c1-15-14-28(12-13-29(15)19-9-8-18(26)20(24)21(19)25)11-10-16-4-6-17(7-5-16)27-22(30)23(2,3)31/h8-9,15-17,31H,4-7,10-14H2,1-3H3,(H,27,30)
InChIKeyWSXGDODSUAWBDP-UHFFFAOYSA-N
MW474.45 g/mol
LogP4.48
Rot. Bonds6

About N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide

N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide (PubChem CID 175603557) has the molecular formula C23H34Cl2FN3O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide
PubChem CID175603557
Molecular FormulaC23H34Cl2FN3O2
Molecular Weight474.45 g/mol
Exact Mass473.20
IUPAC NameN-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide
SMILESCC1CN(CCC2CCC(NC(=O)C(C)(C)O)CC2)CCN1c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C23H34Cl2FN3O2/c1-15-14-28(12-13-29(15)19-9-8-18(26)20(24)21(19)25)11-10-16-4-6-17(7-5-16)27-22(30)23(2,3)31/h8-9,15-17,31H,4-7,10-14H2,1-3H3,(H,27,30)
InChIKeyWSXGDODSUAWBDP-UHFFFAOYSA-N
XLogP4.48
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide (CID 175603557) is N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide is CC1CN(CCC2CCC(NC(=O)C(C)(C)O)CC2)CCN1c1ccc(F)c(Cl)c1Cl.
What is the InChIKey of N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is WSXGDODSUAWBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34Cl2FN3O2/c1-15-14-28(12-13-29(15)19-9-8-18(26)20(24)21(19)25)11-10-16-4-6-17(7-5-16)27-22(30)23(2,3)31/h8-9,15-17,31H,4-7,10-14H2,1-3H3,(H,27,30).
What are the key properties of N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide?
N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 474.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(2,3-dichloro-4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 175603557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).