1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide

C28H37Cl2N5O2 — CID 51038477

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(Cl)nc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C28H37Cl2N5O2/c1-21-4-6-25(18-26(21)29)35(28(37)24-8-12-34(13-9-24)22(2)36)11-3-10-32-14-16-33(17-15-32)20-23-5-7-27(30)31-19-23/h4-7,18-19,24H,3,8-17,20H2,1-2H3
InChIKeyZXHIXJACLZSAGT-UHFFFAOYSA-N
MW546.54 g/mol
LogP4.50
Rot. Bonds8

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 51038477) has the molecular formula C28H37Cl2N5O2 and a molecular weight of 546.54 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID51038477
Molecular FormulaC28H37Cl2N5O2
Molecular Weight546.54 g/mol
Exact Mass545.23
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(Cl)nc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C28H37Cl2N5O2/c1-21-4-6-25(18-26(21)29)35(28(37)24-8-12-34(13-9-24)22(2)36)11-3-10-32-14-16-33(17-15-32)20-23-5-7-27(30)31-19-23/h4-7,18-19,24H,3,8-17,20H2,1-2H3
InChIKeyZXHIXJACLZSAGT-UHFFFAOYSA-N
XLogP4.50
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide (CID 51038477) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(Cl)nc3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is ZXHIXJACLZSAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N5O2/c1-21-4-6-25(18-26(21)29)35(28(37)24-8-12-34(13-9-24)22(2)36)11-3-10-32-14-16-33(17-15-32)20-23-5-7-27(30)31-19-23/h4-7,18-19,24H,3,8-17,20H2,1-2H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 546.54 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 51038477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).