1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide

C31H41Cl2N3O4 — CID 53319688

IUPAC1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIInChI=1S/C31H41Cl2N3O4/c1-20(2)34-30(40)21-14-16-35(17-15-21)27(37)12-13-28(38)36(19-31(3,4)5)26-11-10-22(32)18-24(26)29(39)23-8-6-7-9-25(23)33/h6-11,18,20-21,29,39H,12-17,19H2,1-5H3,(H,34,40)
InChIKeyNUTIRKMNJIHUAZ-UHFFFAOYSA-N
MW590.59 g/mol
LogP6.00
Rot. Bonds9

About 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide

1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 53319688) has the molecular formula C31H41Cl2N3O4 and a molecular weight of 590.59 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID53319688
Molecular FormulaC31H41Cl2N3O4
Molecular Weight590.59 g/mol
Exact Mass589.25
IUPAC Name1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIInChI=1S/C31H41Cl2N3O4/c1-20(2)34-30(40)21-14-16-35(17-15-21)27(37)12-13-28(38)36(19-31(3,4)5)26-11-10-22(32)18-24(26)29(39)23-8-6-7-9-25(23)33/h6-11,18,20-21,29,39H,12-17,19H2,1-5H3,(H,34,40)
InChIKeyNUTIRKMNJIHUAZ-UHFFFAOYSA-N
XLogP6.00
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide (CID 53319688) is 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide is CC(C)NC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is NUTIRKMNJIHUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl2N3O4/c1-20(2)34-30(40)21-14-16-35(17-15-21)27(37)12-13-28(38)36(19-31(3,4)5)26-11-10-22(32)18-24(26)29(39)23-8-6-7-9-25(23)33/h6-11,18,20-21,29,39H,12-17,19H2,1-5H3,(H,34,40).
What are the key properties of 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 590.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 53319688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).