N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide

C20H26Cl2F3N3O — CID 70681459

IUPACN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C(F)(F)F
InChIInChI=1S/C20H26Cl2F3N3O/c21-16-2-1-3-17(18(16)22)28-12-10-27(11-13-28)9-8-14-4-6-15(7-5-14)26-19(29)20(23,24)25/h1-3,14-15H,4-13H2,(H,26,29)
InChIKeyJTCQWBUUHDIJSE-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.74
Rot. Bonds5

About N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide

N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 70681459) has the molecular formula C20H26Cl2F3N3O and a molecular weight of 452.35 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID70681459
Molecular FormulaC20H26Cl2F3N3O
Molecular Weight452.35 g/mol
Exact Mass451.14
IUPAC NameN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C(F)(F)F
InChIInChI=1S/C20H26Cl2F3N3O/c21-16-2-1-3-17(18(16)22)28-12-10-27(11-13-28)9-8-14-4-6-15(7-5-14)26-19(29)20(23,24)25/h1-3,14-15H,4-13H2,(H,26,29)
InChIKeyJTCQWBUUHDIJSE-UHFFFAOYSA-N
XLogP4.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

Cariprazine
CID 11154555
Cariprazine hydrochloride
CID 25096873
N-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]acetamide
CID 70683582
Cariprazine Impurity 37
CID 11259580
Trans-1-{4-[2-[4-(2,3-dichlorophenyl)-piperazin-1-yl]-ethyl]-cyclohexyl}-3-ethyl-urea
CID 11441732
trans-4-(2-(4-(2,3-Dichlorophenyl)piperazin-1-yl)ethyl)cyclohexan-1-amine
CID 44621617
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
CID 70696192
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-4-fluoro-benzamide
CID 11281627
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-4-fluorobenzamide
CID 44403213
[4-[2-[4-(3,4-Dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 70681460
3-[4-[2-[4-(2,5-Dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 70687847
trans-N-tert-Butoxycarbonyl-4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexanamine
CID 46929184

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide (CID 70681459) is N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide is O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C(F)(F)F.
What is the InChIKey of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is JTCQWBUUHDIJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2F3N3O/c21-16-2-1-3-17(18(16)22)28-12-10-27(11-13-28)9-8-14-4-6-15(7-5-14)26-19(29)20(23,24)25/h1-3,14-15H,4-13H2,(H,26,29).
What are the key properties of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide?
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 452.35 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 70681459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).