[4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C22H20F4N2O4 — CID 86274127

IUPAC[4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2cccc(OC(F)(F)F)c2F)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C22H20F4N2O4/c23-18-16(2-1-3-17(18)32-22(24,25)26)14-4-6-15(7-5-14)19(29)27-10-12-28(13-11-27)20(30)21(31)8-9-21/h1-7,31H,8-13H2
InChIKeyXSSRCNGXMJUEMQ-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.20
Rot. Bonds4

About [4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 86274127) has the molecular formula C22H20F4N2O4 and a molecular weight of 452.40 g/mol. Its IUPAC name is [4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID86274127
Molecular FormulaC22H20F4N2O4
Molecular Weight452.40 g/mol
Exact Mass452.14
IUPAC Name[4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2cccc(OC(F)(F)F)c2F)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C22H20F4N2O4/c23-18-16(2-1-3-17(18)32-22(24,25)26)14-4-6-15(7-5-14)19(29)27-10-12-28(13-11-27)20(30)21(31)8-9-21/h1-7,31H,8-13H2
InChIKeyXSSRCNGXMJUEMQ-UHFFFAOYSA-N
XLogP3.20
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-fluoro-3-methoxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 86272213
[4-(2-fluoro-3-hydroxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377478
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[4-(3-chloro-2-methoxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621876
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1H-indol-4-yl)phenyl]methanone
CID 118621539
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(3-methyl-3H-inden-4-yl)phenyl]methanone
CID 146199137
[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275794
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(3-methyl-2,3-dihydro-1H-indazol-4-yl)phenyl]methanone
CID 139452191
[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
CID 118621704
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 86275091
[4-(6-fluoroquinazolin-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621615
[4-(7-fluoro-2,3-dihydroindol-1-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621534

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 86274127) is [4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2cccc(OC(F)(F)F)c2F)cc1)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of [4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is XSSRCNGXMJUEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O4/c23-18-16(2-1-3-17(18)32-22(24,25)26)14-4-6-15(7-5-14)19(29)27-10-12-28(13-11-27)20(30)21(31)8-9-21/h1-7,31H,8-13H2.
What are the key properties of [4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 452.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 86274127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).