1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone

C27H25ClFNO2 — CID 58034059

IUPAC1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone
SMILESO=C(CC1CCC(C(=O)Cc2cccc(-c3ccccc3F)c2)CC1)c1cccc(Cl)n1
InChIInChI=1S/C27H25ClFNO2/c28-27-10-4-9-24(30-27)26(32)16-18-11-13-20(14-12-18)25(31)17-19-5-3-6-21(15-19)22-7-1-2-8-23(22)29/h1-10,15,18,20H,11-14,16-17H2
InChIKeyPBNWWFOFJDYLJC-UHFFFAOYSA-N
MW449.95 g/mol
LogP6.73
Rot. Bonds7

About 1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone

1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone (PubChem CID 58034059) has the molecular formula C27H25ClFNO2 and a molecular weight of 449.95 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone
PubChem CID58034059
Molecular FormulaC27H25ClFNO2
Molecular Weight449.95 g/mol
Exact Mass449.16
IUPAC Name1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone
SMILESO=C(CC1CCC(C(=O)Cc2cccc(-c3ccccc3F)c2)CC1)c1cccc(Cl)n1
InChIInChI=1S/C27H25ClFNO2/c28-27-10-4-9-24(30-27)26(32)16-18-11-13-20(14-12-18)25(31)17-19-5-3-6-21(15-19)22-7-1-2-8-23(22)29/h1-10,15,18,20H,11-14,16-17H2
InChIKeyPBNWWFOFJDYLJC-UHFFFAOYSA-N
XLogP6.73
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.95
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-Quinolinone,6,7,8-tetrahydro-7-(phenylmethylene)-
CID 5470385
(E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 10687822
[6-(4-Fluorobenzoyl)-2-pyridyl]-(4-fluorophenyl)methanone
CID 365542
2-(4-Chlorobenzoyl)-quinoline
CID 12495545
(E)-3-(2-Chloro-quinolin-3-yl)-1-(4-fluoro-phenyl)-propenone
CID 44271197
2,6-Dibenzoylpyridine
CID 316656
(E)-3-(2-chloro-6-fluoro-3-quinolyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 73292078
3,3'-Pyridin-2,6-diyl-bis(1-(4-fluorophenyl)propane-1,3-dione)
CID 129834074
2-(2-Chloro-6-methyl-4-pyridinyl)-1-(4-fluorophenyl)ethanone
CID 164673787
1-(2-Chloro-6-methyl-4-pyridinyl)-2-(4-fluorophenyl)ethane-1,2-dione
CID 164673969
(6-Chloro-2-pyridinyl)phenylmethanone
CID 14023163
1,1'-(Pyridine-2,6-diyl)bis(phenylethane-1,2-dione)
CID 15305673

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone (CID 58034059) is 1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone is O=C(CC1CCC(C(=O)Cc2cccc(-c3ccccc3F)c2)CC1)c1cccc(Cl)n1.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone?
The InChIKey is PBNWWFOFJDYLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO2/c28-27-10-4-9-24(30-27)26(32)16-18-11-13-20(14-12-18)25(31)17-19-5-3-6-21(15-19)22-7-1-2-8-23(22)29/h1-10,15,18,20H,11-14,16-17H2.
What are the key properties of 1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone?
1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone has a molecular weight of 449.95 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-2-[4-[2-[3-(2-fluorophenyl)phenyl]acetyl]cyclohexyl]ethanone is sourced from PubChem (CID 58034059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).