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

C28H34Cl2FN3O4S — CID 11585418

IUPAC1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H34Cl2FN3O4S/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)39(37,38)24-6-3-22(31)4-7-24/h3-8,19,21,25H,2,9-18H2,1H3
InChIKeyBQOSWZIEUSNZDS-UHFFFAOYSA-N
MW598.57 g/mol
LogP5.05
Rot. Bonds8

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

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 11585418) has the molecular formula C28H34Cl2FN3O4S and a molecular weight of 598.57 g/mol. Its IUPAC name is 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID11585418
Molecular FormulaC28H34Cl2FN3O4S
Molecular Weight598.57 g/mol
Exact Mass597.16
IUPAC Name1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H34Cl2FN3O4S/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)39(37,38)24-6-3-22(31)4-7-24/h3-8,19,21,25H,2,9-18H2,1H3
InChIKeyBQOSWZIEUSNZDS-UHFFFAOYSA-N
XLogP5.05
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 11585418) is 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)(=O)c3ccc(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)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is BQOSWZIEUSNZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O4S/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)39(37,38)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)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 598.57 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 11585418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).