2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol

C26H30F4N6O2 — CID 162602881

IUPAC2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol
SMILESCCCN(CCO)c1nc(-c2ccc(OC)c(F)c2)cc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H30F4N6O2/c1-3-9-36(14-15-37)25-32-21(18-6-7-22(38-2)20(27)16-18)17-23(33-25)34-10-12-35(13-11-34)24-19(26(28,29)30)5-4-8-31-24/h4-8,16-17,37H,3,9-15H2,1-2H3
InChIKeyPVXDINRNDGLOKR-UHFFFAOYSA-N
MW534.56 g/mol
LogP4.24
Rot. Bonds9

About 2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol

2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol (PubChem CID 162602881) has the molecular formula C26H30F4N6O2 and a molecular weight of 534.56 g/mol. Its IUPAC name is 2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol
PubChem CID162602881
Molecular FormulaC26H30F4N6O2
Molecular Weight534.56 g/mol
Exact Mass534.24
IUPAC Name2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol
SMILESCCCN(CCO)c1nc(-c2ccc(OC)c(F)c2)cc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H30F4N6O2/c1-3-9-36(14-15-37)25-32-21(18-6-7-22(38-2)20(27)16-18)17-23(33-25)34-10-12-35(13-11-34)24-19(26(28,29)30)5-4-8-31-24/h4-8,16-17,37H,3,9-15H2,1-2H3
InChIKeyPVXDINRNDGLOKR-UHFFFAOYSA-N
XLogP4.24
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol?
The IUPAC name of 2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol (CID 162602881) is 2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol.
What is the SMILES notation for 2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol?
The canonical SMILES for 2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol is CCCN(CCO)c1nc(-c2ccc(OC)c(F)c2)cc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol?
The InChIKey is PVXDINRNDGLOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N6O2/c1-3-9-36(14-15-37)25-32-21(18-6-7-22(38-2)20(27)16-18)17-23(33-25)34-10-12-35(13-11-34)24-19(26(28,29)30)5-4-8-31-24/h4-8,16-17,37H,3,9-15H2,1-2H3.
What are the key properties of 2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol?
2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol has a molecular weight of 534.56 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-propylamino]ethanol is sourced from PubChem (CID 162602881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).