4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide

C20H25Cl4N3O — CID 67165228

IUPAC4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide
SMILESCN1CCCC[C@@H]1[C@H](NC(=O)C1=CC(Cl)(Cl)C(N)C(Cl)(Cl)C1)c1ccccc1
InChIInChI=1S/C20H25Cl4N3O/c1-27-10-6-5-9-15(27)16(13-7-3-2-4-8-13)26-17(28)14-11-19(21,22)18(25)20(23,24)12-14/h2-4,7-8,11,15-16,18H,5-6,9-10,12,25H2,1H3,(H,26,28)/t15-,16-,18?/m1/s1
InChIKeyDXKJYIBPQMOSBD-JNIOUFIGSA-N
MW465.25 g/mol
LogP4.33
Rot. Bonds4

About 4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide

4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide (PubChem CID 67165228) has the molecular formula C20H25Cl4N3O and a molecular weight of 465.25 g/mol. Its IUPAC name is 4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide
PubChem CID67165228
Molecular FormulaC20H25Cl4N3O
Molecular Weight465.25 g/mol
Exact Mass463.08
IUPAC Name4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide
SMILESCN1CCCC[C@@H]1[C@H](NC(=O)C1=CC(Cl)(Cl)C(N)C(Cl)(Cl)C1)c1ccccc1
InChIInChI=1S/C20H25Cl4N3O/c1-27-10-6-5-9-15(27)16(13-7-3-2-4-8-13)26-17(28)14-11-19(21,22)18(25)20(23,24)12-14/h2-4,7-8,11,15-16,18H,5-6,9-10,12,25H2,1H3,(H,26,28)/t15-,16-,18?/m1/s1
InChIKeyDXKJYIBPQMOSBD-JNIOUFIGSA-N
XLogP4.33
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.25
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide?
The IUPAC name of 4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide (CID 67165228) is 4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide.
What is the SMILES notation for 4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide?
The canonical SMILES for 4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide is CN1CCCC[C@@H]1[C@H](NC(=O)C1=CC(Cl)(Cl)C(N)C(Cl)(Cl)C1)c1ccccc1.
What is the InChIKey of 4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide?
The InChIKey is DXKJYIBPQMOSBD-JNIOUFIGSA-N. The full InChI is InChI=1S/C20H25Cl4N3O/c1-27-10-6-5-9-15(27)16(13-7-3-2-4-8-13)26-17(28)14-11-19(21,22)18(25)20(23,24)12-14/h2-4,7-8,11,15-16,18H,5-6,9-10,12,25H2,1H3,(H,26,28)/t15-,16-,18?/m1/s1.
What are the key properties of 4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide?
4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide has a molecular weight of 465.25 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 67165228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).