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

C30H38Cl2FN3O2 — CID 3013691

IUPAC1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H38Cl2FN3O2/c1-22(37)35-18-12-25(13-19-35)30(38)36(27-8-9-28(31)29(32)21-27)15-3-2-14-34-16-10-24(11-17-34)20-23-4-6-26(33)7-5-23/h4-9,21,24-25H,2-3,10-20H2,1H3
InChIKeyCDYLYYMMDQNEEE-UHFFFAOYSA-N
MW562.56 g/mol
LogP6.46
Rot. Bonds9

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

1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide (PubChem CID 3013691) has the molecular formula C30H38Cl2FN3O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is 1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide
PubChem CID3013691
Molecular FormulaC30H38Cl2FN3O2
Molecular Weight562.56 g/mol
Exact Mass561.23
IUPAC Name1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H38Cl2FN3O2/c1-22(37)35-18-12-25(13-19-35)30(38)36(27-8-9-28(31)29(32)21-27)15-3-2-14-34-16-10-24(11-17-34)20-23-4-6-26(33)7-5-23/h4-9,21,24-25H,2-3,10-20H2,1H3
InChIKeyCDYLYYMMDQNEEE-UHFFFAOYSA-N
XLogP6.46
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide (CID 3013691) is 1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide?
The InChIKey is CDYLYYMMDQNEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2FN3O2/c1-22(37)35-18-12-25(13-19-35)30(38)36(27-8-9-28(31)29(32)21-27)15-3-2-14-34-16-10-24(11-17-34)20-23-4-6-26(33)7-5-23/h4-9,21,24-25H,2-3,10-20H2,1H3.
What are the key properties of 1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide?
1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide has a molecular weight of 562.56 g/mol, XLogP of 6.46, 9 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-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 3013691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).