6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide

C26H26ClFN4O2 — CID 68737482

IUPAC6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)nc1
InChIInChI=1S/C26H26ClFN4O2/c27-22-7-4-8-23(28)21(22)17-25(33)32-15-13-31(14-16-32)24-10-9-20(18-30-24)26(34)29-12-11-19-5-2-1-3-6-19/h1-10,18H,11-17H2,(H,29,34)
InChIKeyMKMADYLDTLRKKB-UHFFFAOYSA-N
MW480.97 g/mol
LogP3.74
Rot. Bonds7

About 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide

6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide (PubChem CID 68737482) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
PubChem CID68737482
Molecular FormulaC26H26ClFN4O2
Molecular Weight480.97 g/mol
Exact Mass480.17
IUPAC Name6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)nc1
InChIInChI=1S/C26H26ClFN4O2/c27-22-7-4-8-23(28)21(22)17-25(33)32-15-13-31(14-16-32)24-10-9-20(18-30-24)26(34)29-12-11-19-5-2-1-3-6-19/h1-10,18H,11-17H2,(H,29,34)
InChIKeyMKMADYLDTLRKKB-UHFFFAOYSA-N
XLogP3.74
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 68740615
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide
CID 68737118
6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 167796774
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530
4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 119136838
6-[4-(2-phenylacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971614
N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68736593
N-[2-(3-chlorophenyl)ethyl]-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68738553
N-[2-(3-chlorophenyl)ethyl]-6-[4-[2-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide;N-[2-(3-chlorophenyl)ethyl]-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]pyridine-3-carboxamide
CID 159898976
N-benzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155589
2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343900

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide (CID 68737482) is 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide is O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)nc1.
What is the InChIKey of 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide?
The InChIKey is MKMADYLDTLRKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/c27-22-7-4-8-23(28)21(22)17-25(33)32-15-13-31(14-16-32)24-10-9-20(18-30-24)26(34)29-12-11-19-5-2-1-3-6-19/h1-10,18H,11-17H2,(H,29,34).
What are the key properties of 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide?
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide has a molecular weight of 480.97 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 68737482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).