4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one

C27H27ClFNO — CID 164673453

IUPAC4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCC1CCC(c2ccncc2)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H27ClFNO/c28-24-8-6-22(7-9-24)27(23-14-18-30-19-15-23)16-12-20(13-17-27)2-1-3-26(31)21-4-10-25(29)11-5-21/h4-11,14-15,18-20H,1-3,12-13,16-17H2
InChIKeyKZUFDMAGVSMRJX-UHFFFAOYSA-N
MW435.97 g/mol
LogP7.40
Rot. Bonds7

About 4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one

4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 164673453) has the molecular formula C27H27ClFNO and a molecular weight of 435.97 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one
PubChem CID164673453
Molecular FormulaC27H27ClFNO
Molecular Weight435.97 g/mol
Exact Mass435.18
IUPAC Name4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCC1CCC(c2ccncc2)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H27ClFNO/c28-24-8-6-22(7-9-24)27(23-14-18-30-19-15-23)16-12-20(13-17-27)2-1-3-26(31)21-4-10-25(29)11-5-21/h4-11,14-15,18-20H,1-3,12-13,16-17H2
InChIKeyKZUFDMAGVSMRJX-UHFFFAOYSA-N
XLogP7.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.97
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4'-fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium
CID 9975463
Dmp-543
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1,5-Diphenyl-3-(pyridin-4-yl)pentane-1,5-dione
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2-(4-Chlorobenzoyl)pyridine
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1-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-3-methyl-pyridinium
CID 24746912
10-[(2-Fluoro-4-pyridinyl)methyl]-10-(pyridin-4-ylmethyl)anthracen-9-one
CID 10644338
(2E)-1-([1,1'-Biphenyl]-4-yl)-3-(pyridin-3-yl)prop-2-en-1-one
CID 24233261
(E)-1-(3-chlorophenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700815
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CID 162643643
1-(4-Chlorophenyl)-2-(pyridin-2-yl)ethan-1-one
CID 615549
2-Chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridyl)cyclohexyl]methyl]-5-methyl-benzamide
CID 86716263

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one (CID 164673453) is 4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCC1CCC(c2ccncc2)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is KZUFDMAGVSMRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO/c28-24-8-6-22(7-9-24)27(23-14-18-30-19-15-23)16-12-20(13-17-27)2-1-3-26(31)21-4-10-25(29)11-5-21/h4-11,14-15,18-20H,1-3,12-13,16-17H2.
What are the key properties of 4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one?
4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 435.97 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 164673453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).