(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide

C22H25Cl3N2O — CID 46230073

IUPAC(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H25Cl3N2O/c1-14(2)12-26-22(28)15-3-10-21(19-9-6-17(24)11-20(19)25)27(13-15)18-7-4-16(23)5-8-18/h4-9,11,14-15,21H,3,10,12-13H2,1-2H3,(H,26,28)/t15-,21+/m1/s1
InChIKeyVTFVYBYNSPOXNS-VFNWGFHPSA-N
MW439.81 g/mol
LogP6.38
Rot. Bonds5

About (3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide

(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide (PubChem CID 46230073) has the molecular formula C22H25Cl3N2O and a molecular weight of 439.81 g/mol. Its IUPAC name is (3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide
PubChem CID46230073
Molecular FormulaC22H25Cl3N2O
Molecular Weight439.81 g/mol
Exact Mass438.10
IUPAC Name(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H25Cl3N2O/c1-14(2)12-26-22(28)15-3-10-21(19-9-6-17(24)11-20(19)25)27(13-15)18-7-4-16(23)5-8-18/h4-9,11,14-15,21H,3,10,12-13H2,1-2H3,(H,26,28)/t15-,21+/m1/s1
InChIKeyVTFVYBYNSPOXNS-VFNWGFHPSA-N
XLogP6.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.81
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide (CID 46230073) is (3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide is CC(C)CNC(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
The InChIKey is VTFVYBYNSPOXNS-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H25Cl3N2O/c1-14(2)12-26-22(28)15-3-10-21(19-9-6-17(24)11-20(19)25)27(13-15)18-7-4-16(23)5-8-18/h4-9,11,14-15,21H,3,10,12-13H2,1-2H3,(H,26,28)/t15-,21+/m1/s1.
What are the key properties of (3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide has a molecular weight of 439.81 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-(2-methylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 46230073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).