1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol

C19H23F3N4O2 — CID 3583341

IUPAC1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H23F3N4O2/c1-14-4-2-3-5-16(14)28-13-15(27)12-25-8-10-26(11-9-25)18-23-7-6-17(24-18)19(20,21)22/h2-7,15,27H,8-13H2,1H3
InChIKeyPCEYVGCWKCDQBW-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.37
Rot. Bonds6

About 1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol

1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol (PubChem CID 3583341) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
PubChem CID3583341
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H23F3N4O2/c1-14-4-2-3-5-16(14)28-13-15(27)12-25-8-10-26(11-9-25)18-23-7-6-17(24-18)19(20,21)22/h2-7,15,27H,8-13H2,1H3
InChIKeyPCEYVGCWKCDQBW-UHFFFAOYSA-N
XLogP2.37
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol (CID 3583341) is 1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol is Cc1ccccc1OCC(O)CN1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is PCEYVGCWKCDQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-14-4-2-3-5-16(14)28-13-15(27)12-25-8-10-26(11-9-25)18-23-7-6-17(24-18)19(20,21)22/h2-7,15,27H,8-13H2,1H3.
What are the key properties of 1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 396.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3583341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).