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

C29H36Cl2FN3O2 — CID 3013684

IUPAC1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl
InChIInChI=1S/C29H36Cl2FN3O2/c1-21(36)34-17-11-24(12-18-34)29(37)35(26-7-8-27(30)28(31)20-26)14-2-13-33-15-9-23(10-16-33)19-22-3-5-25(32)6-4-22/h3-8,20,23-24H,2,9-19H2,1H3
InChIKeyJGUOUIAGQGEANO-UHFFFAOYSA-N
MW548.50 g/mol
LogP5.70
Rot. Bonds8

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

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide (PubChem CID 3013684) has the molecular formula C29H36Cl2FN3O2 and a molecular weight of 548.50 g/mol. Its IUPAC name is 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide
PubChem CID3013684
Molecular FormulaC29H36Cl2FN3O2
Molecular Weight548.50 g/mol
Exact Mass547.22
IUPAC Name1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl
InChIInChI=1S/C29H36Cl2FN3O2/c1-21(36)34-17-11-24(12-18-34)29(37)35(26-7-8-27(30)28(31)20-26)14-2-13-33-15-9-23(10-16-33)19-22-3-5-25(32)6-4-22/h3-8,20,23-24H,2,9-19H2,1H3
InChIKeyJGUOUIAGQGEANO-UHFFFAOYSA-N
XLogP5.70
TPSA43.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity735

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 55.70
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)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide (CID 3013684) is 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl.
What is the InChIKey of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide?
The InChIKey is JGUOUIAGQGEANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2FN3O2/c1-21(36)34-17-11-24(12-18-34)29(37)35(26-7-8-27(30)28(31)20-26)14-2-13-33-15-9-23(10-16-33)19-22-3-5-25(32)6-4-22/h3-8,20,23-24H,2,9-19H2,1H3.
What are the key properties of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide has a molecular weight of 548.50 g/mol, XLogP of 5.70, 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)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 3013684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).