1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide

C28H34Cl2FN3O2S — CID 11505350

IUPAC1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H34Cl2FN3O2S/c1-20(35)33-17-9-21(10-18-33)28(36)34(23-5-8-26(29)27(30)19-23)14-2-13-32-15-11-25(12-16-32)37-24-6-3-22(31)4-7-24/h3-8,19,21,25H,2,9-18H2,1H3
InChIKeyCWCAJAZCCFEQBH-UHFFFAOYSA-N
MW566.57 g/mol
LogP6.37
Rot. Bonds8

About 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 11505350) has the molecular formula C28H34Cl2FN3O2S and a molecular weight of 566.57 g/mol. Its IUPAC name is 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID11505350
Molecular FormulaC28H34Cl2FN3O2S
Molecular Weight566.57 g/mol
Exact Mass565.17
IUPAC Name1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H34Cl2FN3O2S/c1-20(35)33-17-9-21(10-18-33)28(36)34(23-5-8-26(29)27(30)19-23)14-2-13-32-15-11-25(12-16-32)37-24-6-3-22(31)4-7-24/h3-8,19,21,25H,2,9-18H2,1H3
InChIKeyCWCAJAZCCFEQBH-UHFFFAOYSA-N
XLogP6.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide
CID 3013701
1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide
CID 3013684
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 3013689
1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinyl-1-piperidyl]propyl]piperidine-4-carboxamide
CID 11577846
1-acetyl-N-(3,4-dichlorophenyl)-N-(3-{4-[(4-fluorophenyl)sulfonyl]piperidin-1-yl}propyl)piperidine-4-carboxamide
CID 11585418
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)sulfonylamino]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 11585625
1-Acetyl-N-(3,4-dichlorophenyl)-N-{3-[4-(4-fluoroanilino)-1-piperidinyl]propyl}-4-piperidinecarboxamide
CID 11693007
1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]-1-piperidyl]butyl]piperidine-4-carboxamide
CID 3013691
1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]-1-piperidyl]ethyl]piperidine-4-carboxamide
CID 3013692
1-acetyl-N-[3-(4-benzyl-1-piperidyl)propyl]-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 3013683
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 3013700
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 3013702

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 11505350) is 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is CWCAJAZCCFEQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O2S/c1-20(35)33-17-9-21(10-18-33)28(36)34(23-5-8-26(29)27(30)19-23)14-2-13-32-15-11-25(12-16-32)37-24-6-3-22(31)4-7-24/h3-8,19,21,25H,2,9-18H2,1H3.
What are the key properties of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 566.57 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 11505350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).