1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine

C20H35Cl2FN4 — CID 140544443

IUPAC1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine
SMILESFC1CCC(C2NNCC2CN2CCN(C3CCC(Cl)C(Cl)C3)CC2)CC1
InChIInChI=1S/C20H35Cl2FN4/c21-18-6-5-17(11-19(18)22)27-9-7-26(8-10-27)13-15-12-24-25-20(15)14-1-3-16(23)4-2-14/h14-20,24-25H,1-13H2
InChIKeyJXUTZSWROBESHB-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.99
Rot. Bonds4

About 1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine

1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine (PubChem CID 140544443) has the molecular formula C20H35Cl2FN4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine
PubChem CID140544443
Molecular FormulaC20H35Cl2FN4
Molecular Weight421.43 g/mol
Exact Mass420.22
IUPAC Name1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine
SMILESFC1CCC(C2NNCC2CN2CCN(C3CCC(Cl)C(Cl)C3)CC2)CC1
InChIInChI=1S/C20H35Cl2FN4/c21-18-6-5-17(11-19(18)22)27-9-7-26(8-10-27)13-15-12-24-25-20(15)14-1-3-16(23)4-2-14/h14-20,24-25H,1-13H2
InChIKeyJXUTZSWROBESHB-UHFFFAOYSA-N
XLogP2.99
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(4-methylcyclohexyl)piperazine
CID 140544450
1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(4-methoxycyclohexyl)piperazine
CID 140544453
1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-iodopiperidin-2-yl)piperazine
CID 140544462
6-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carboxylic acid
CID 140544404
2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide
CID 140544406
N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide
CID 140544458
4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
CID 168818777
1-cyclopropyl-4-fluoropiperidine
CID 154325828
3-[4-(cyclopropylmethyl)piperazin-1-yl]cyclopentan-1-amine
CID 79469281
3-[(4-cyclopropylpiperazin-1-yl)methyl]oxan-4-ol
CID 103061499
1-(1-methylpiperidin-4-yl)-4-[(3-naphthalen-1-ylpyrazolidin-4-yl)methyl]piperazine
CID 74558361
1-[(3-cyclohexylpyrazolidin-4-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
CID 75100634

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine?
The IUPAC name of 1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine (CID 140544443) is 1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine is FC1CCC(C2NNCC2CN2CCN(C3CCC(Cl)C(Cl)C3)CC2)CC1.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine?
The InChIKey is JXUTZSWROBESHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35Cl2FN4/c21-18-6-5-17(11-19(18)22)27-9-7-26(8-10-27)13-15-12-24-25-20(15)14-1-3-16(23)4-2-14/h14-20,24-25H,1-13H2.
What are the key properties of 1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine?
1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine has a molecular weight of 421.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine is sourced from PubChem (CID 140544443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).