N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride

C28H32Cl4FN3O — CID 19029031

IUPACN-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride
SMILESCl.Cl.O=CNCC(CCCN1CCN(c2ccc(F)cc2)CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl2FN3O.2ClH/c29-24-6-2-22(3-7-24)28(20-32-21-35,23-4-8-25(30)9-5-23)14-1-15-33-16-18-34(19-17-33)27-12-10-26(31)11-13-27;;/h2-13,21H,1,14-20H2,(H,32,35);2*1H
InChIKeyDUBUDNYFMVAYTO-UHFFFAOYSA-N
MW587.39 g/mol
LogP6.61
Rot. Bonds10

About N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride

N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride (PubChem CID 19029031) has the molecular formula C28H32Cl4FN3O and a molecular weight of 587.39 g/mol. Its IUPAC name is N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride.

Molecular Properties

Compound NameN-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride
PubChem CID19029031
Molecular FormulaC28H32Cl4FN3O
Molecular Weight587.39 g/mol
Exact Mass585.13
IUPAC NameN-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride
SMILESCl.Cl.O=CNCC(CCCN1CCN(c2ccc(F)cc2)CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl2FN3O.2ClH/c29-24-6-2-22(3-7-24)28(20-32-21-35,23-4-8-25(30)9-5-23)14-1-15-33-16-18-34(19-17-33)27-12-10-26(31)11-13-27;;/h2-13,21H,1,14-20H2,(H,32,35);2*1H
InChIKeyDUBUDNYFMVAYTO-UHFFFAOYSA-N
XLogP6.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.39
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea
CID 70102195
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CID 3042350
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1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
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2-(4-chlorophenoxy)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride?
The IUPAC name of N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride (CID 19029031) is N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride.
What is the SMILES notation for N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride?
The canonical SMILES for N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride is Cl.Cl.O=CNCC(CCCN1CCN(c2ccc(F)cc2)CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride?
The InChIKey is DUBUDNYFMVAYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O.2ClH/c29-24-6-2-22(3-7-24)28(20-32-21-35,23-4-8-25(30)9-5-23)14-1-15-33-16-18-34(19-17-33)27-12-10-26(31)11-13-27;;/h2-13,21H,1,14-20H2,(H,32,35);2*1H.
What are the key properties of N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride?
N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride has a molecular weight of 587.39 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]formamide;dihydrochloride is sourced from PubChem (CID 19029031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).