[4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol

C21H20F3N5O — CID 175342084

IUPAC[4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol
SMILESOCC1CN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccnc3)n2)CCN1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)16-5-3-14(4-6-16)18-10-19(29-9-8-26-17(12-29)13-30)28-20(27-18)15-2-1-7-25-11-15/h1-7,10-11,17,26,30H,8-9,12-13H2
InChIKeyFGQDQSQXEZNWHL-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.99
Rot. Bonds4

About [4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol

[4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol (PubChem CID 175342084) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is [4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol
PubChem CID175342084
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name[4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol
SMILESOCC1CN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccnc3)n2)CCN1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)16-5-3-14(4-6-16)18-10-19(29-9-8-26-17(12-29)13-30)28-20(27-18)15-2-1-7-25-11-15/h1-7,10-11,17,26,30H,8-9,12-13H2
InChIKeyFGQDQSQXEZNWHL-UHFFFAOYSA-N
XLogP2.99
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol?
The IUPAC name of [4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol (CID 175342084) is [4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol.
What is the SMILES notation for [4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol?
The canonical SMILES for [4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol is OCC1CN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccnc3)n2)CCN1.
What is the InChIKey of [4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol?
The InChIKey is FGQDQSQXEZNWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)16-5-3-14(4-6-16)18-10-19(29-9-8-26-17(12-29)13-30)28-20(27-18)15-2-1-7-25-11-15/h1-7,10-11,17,26,30H,8-9,12-13H2.
What are the key properties of [4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol?
[4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol has a molecular weight of 415.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 175342084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).