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

C28H34Cl2FN3O3S — CID 11577846

IUPAC1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H34Cl2FN3O3S/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)38(37)24-6-3-22(31)4-7-24/h3-8,19,21,25H,2,9-18H2,1H3
InChIKeyMIEWISRGDFUMGE-UHFFFAOYSA-N
MW582.57 g/mol
LogP5.39
Rot. Bonds8

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

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 11577846) has the molecular formula C28H34Cl2FN3O3S and a molecular weight of 582.57 g/mol. Its IUPAC name is 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID11577846
Molecular FormulaC28H34Cl2FN3O3S
Molecular Weight582.57 g/mol
Exact Mass581.17
IUPAC Name1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H34Cl2FN3O3S/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)38(37)24-6-3-22(31)4-7-24/h3-8,19,21,25H,2,9-18H2,1H3
InChIKeyMIEWISRGDFUMGE-UHFFFAOYSA-N
XLogP5.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 11577846) is 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=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)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is MIEWISRGDFUMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O3S/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)38(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)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 582.57 g/mol, XLogP of 5.39, 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)sulfinylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 11577846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).