[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C22H18F4N4O — CID 69149809

IUPAC[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(-c2ccccc2F)cc1C(F)(F)F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H18F4N4O/c23-19-5-2-1-4-16(19)15-6-7-17(18(14-15)22(24,25)26)20(31)29-10-12-30(13-11-29)21-27-8-3-9-28-21/h1-9,14H,10-13H2
InChIKeyWIUJECCMSRXKPL-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.26
Rot. Bonds3

About [4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 69149809) has the molecular formula C22H18F4N4O and a molecular weight of 430.41 g/mol. Its IUPAC name is [4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID69149809
Molecular FormulaC22H18F4N4O
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(-c2ccccc2F)cc1C(F)(F)F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H18F4N4O/c23-19-5-2-1-4-16(19)15-6-7-17(18(14-15)22(24,25)26)20(31)29-10-12-30(13-11-29)21-27-8-3-9-28-21/h1-9,14H,10-13H2
InChIKeyWIUJECCMSRXKPL-UHFFFAOYSA-N
XLogP4.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 69149809) is [4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(-c2ccccc2F)cc1C(F)(F)F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is WIUJECCMSRXKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O/c23-19-5-2-1-4-16(19)15-6-7-17(18(14-15)22(24,25)26)20(31)29-10-12-30(13-11-29)21-27-8-3-9-28-21/h1-9,14H,10-13H2.
What are the key properties of [4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 430.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 69149809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).