[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone

C22H22ClFN2O3 — CID 118621704

IUPAC[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2F)cc1)N1CCN(C(=O)C2(O)CCC2)CC1
InChIInChI=1S/C22H22ClFN2O3/c23-17-6-7-18(19(24)14-17)15-2-4-16(5-3-15)20(27)25-10-12-26(13-11-25)21(28)22(29)8-1-9-22/h2-7,14,29H,1,8-13H2
InChIKeyPVKXXHOUHORLQY-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.35
Rot. Bonds3

About [4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone

[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone (PubChem CID 118621704) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is [4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
PubChem CID118621704
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2F)cc1)N1CCN(C(=O)C2(O)CCC2)CC1
InChIInChI=1S/C22H22ClFN2O3/c23-17-6-7-18(19(24)14-17)15-2-4-16(5-3-15)20(27)25-10-12-26(13-11-25)21(28)22(29)8-1-9-22/h2-7,14,29H,1,8-13H2
InChIKeyPVKXXHOUHORLQY-UHFFFAOYSA-N
XLogP3.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377470
[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275794
[4-(2-fluoro-3-hydroxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377478
[4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377327
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[4-(3-chloro-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146244720
[4-(2-fluoro-3-methoxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 86272213
[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]-[4-(2-hydroxyindazol-6-yl)phenyl]methanone
CID 139377111
(5-chloro-2-fluorophenyl)-[4-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperazin-1-yl]methanone
CID 55716635
[4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
CID 118639648
(3-chloro-4-naphthalen-2-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 134273918
[4-(3-chloro-2-methoxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621876

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone (CID 118621704) is [4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2ccc(Cl)cc2F)cc1)N1CCN(C(=O)C2(O)CCC2)CC1.
What is the InChIKey of [4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is PVKXXHOUHORLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c23-17-6-7-18(19(24)14-17)15-2-4-16(5-3-15)20(27)25-10-12-26(13-11-25)21(28)22(29)8-1-9-22/h2-7,14,29H,1,8-13H2.
What are the key properties of [4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone?
[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 416.88 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118621704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).