1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide

C30H38Cl2N4O3 — CID 57331278

IUPAC1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C30H38Cl2N4O3/c1-22(37)35-18-12-25(13-19-35)30(39)36(28-5-2-4-27(32)20-28)15-3-14-34-16-10-24(11-17-34)29(38)33-21-23-6-8-26(31)9-7-23/h2,4-9,20,24-25H,3,10-19,21H2,1H3,(H,33,38)
InChIKeyFIOVRQYTOCQIIS-UHFFFAOYSA-N
MW573.57 g/mol
LogP5.00
Rot. Bonds9

About 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide

1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 57331278) has the molecular formula C30H38Cl2N4O3 and a molecular weight of 573.57 g/mol. Its IUPAC name is 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
PubChem CID57331278
Molecular FormulaC30H38Cl2N4O3
Molecular Weight573.57 g/mol
Exact Mass572.23
IUPAC Name1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C30H38Cl2N4O3/c1-22(37)35-18-12-25(13-19-35)30(39)36(28-5-2-4-27(32)20-28)15-3-14-34-16-10-24(11-17-34)29(38)33-21-23-6-8-26(31)9-7-23/h2,4-9,20,24-25H,3,10-19,21H2,1H3,(H,33,38)
InChIKeyFIOVRQYTOCQIIS-UHFFFAOYSA-N
XLogP5.00
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide (CID 57331278) is 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is FIOVRQYTOCQIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O3/c1-22(37)35-18-12-25(13-19-35)30(39)36(28-5-2-4-27(32)20-28)15-3-14-34-16-10-24(11-17-34)29(38)33-21-23-6-8-26(31)9-7-23/h2,4-9,20,24-25H,3,10-19,21H2,1H3,(H,33,38).
What are the key properties of 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide?
1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 573.57 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 57331278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).