1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide

C28H34Cl2FN3O2 — CID 3013692

IUPAC1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H34Cl2FN3O2/c1-20(35)33-14-10-23(11-15-33)28(36)34(25-6-7-26(29)27(30)19-25)17-16-32-12-8-22(9-13-32)18-21-2-4-24(31)5-3-21/h2-7,19,22-23H,8-18H2,1H3
InChIKeyWPVINPDTLHOBLS-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.68
Rot. Bonds7

About 1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide

1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide (PubChem CID 3013692) has the molecular formula C28H34Cl2FN3O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is 1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide
PubChem CID3013692
Molecular FormulaC28H34Cl2FN3O2
Molecular Weight534.50 g/mol
Exact Mass533.20
IUPAC Name1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H34Cl2FN3O2/c1-20(35)33-14-10-23(11-15-33)28(36)34(25-6-7-26(29)27(30)19-25)17-16-32-12-8-22(9-13-32)18-21-2-4-24(31)5-3-21/h2-7,19,22-23H,8-18H2,1H3
InChIKeyWPVINPDTLHOBLS-UHFFFAOYSA-N
XLogP5.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide (CID 3013692) is 1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is WPVINPDTLHOBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O2/c1-20(35)33-14-10-23(11-15-33)28(36)34(25-6-7-26(29)27(30)19-25)17-16-32-12-8-22(9-13-32)18-21-2-4-24(31)5-3-21/h2-7,19,22-23H,8-18H2,1H3.
What are the key properties of 1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide?
1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 534.50 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 3013692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).