5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine

C26H29Cl3N4 — CID 59261501

IUPAC5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine
SMILESCC(C)CNc1ccc(CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1
InChIInChI=1S/C26H29Cl3N4/c1-18(2)14-30-26-10-3-19(15-31-26)16-32-11-12-33(24-9-8-22(28)13-23(24)29)25(17-32)20-4-6-21(27)7-5-20/h3-10,13,15,18,25H,11-12,14,16-17H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyOCETZOCICLRMJS-VWLOTQADSA-N
MW503.91 g/mol
LogP7.17
Rot. Bonds7

About 5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine

5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine (PubChem CID 59261501) has the molecular formula C26H29Cl3N4 and a molecular weight of 503.91 g/mol. Its IUPAC name is 5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine
PubChem CID59261501
Molecular FormulaC26H29Cl3N4
Molecular Weight503.91 g/mol
Exact Mass502.15
IUPAC Name5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine
SMILESCC(C)CNc1ccc(CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1
InChIInChI=1S/C26H29Cl3N4/c1-18(2)14-30-26-10-3-19(15-31-26)16-32-11-12-33(24-9-8-22(28)13-23(24)29)25(17-32)20-4-6-21(27)7-5-20/h3-10,13,15,18,25H,11-12,14,16-17H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyOCETZOCICLRMJS-VWLOTQADSA-N
XLogP7.17
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine?
The IUPAC name of 5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine (CID 59261501) is 5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine.
What is the SMILES notation for 5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine?
The canonical SMILES for 5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine is CC(C)CNc1ccc(CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1.
What is the InChIKey of 5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine?
The InChIKey is OCETZOCICLRMJS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29Cl3N4/c1-18(2)14-30-26-10-3-19(15-31-26)16-32-11-12-33(24-9-8-22(28)13-23(24)29)25(17-32)20-4-6-21(27)7-5-20/h3-10,13,15,18,25H,11-12,14,16-17H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of 5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine?
5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine has a molecular weight of 503.91 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine is sourced from PubChem (CID 59261501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).