4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole

C23H24F4N6S — CID 11684617

IUPAC4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
SMILESCC1CN(c2ncsc2C(F)(F)F)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C23H24F4N6S/c1-15-13-32(21-20(23(25,26)27)34-14-28-21)10-11-33(15)19-12-18(16-4-6-17(24)7-5-16)29-22(30-19)31-8-2-3-9-31/h4-7,12,14-15H,2-3,8-11,13H2,1H3
InChIKeyXUYFJAPEBFLUGA-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.07
Rot. Bonds4

About 4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole

4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole (PubChem CID 11684617) has the molecular formula C23H24F4N6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
PubChem CID11684617
Molecular FormulaC23H24F4N6S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Name4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
SMILESCC1CN(c2ncsc2C(F)(F)F)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C23H24F4N6S/c1-15-13-32(21-20(23(25,26)27)34-14-28-21)10-11-33(15)19-12-18(16-4-6-17(24)7-5-16)29-22(30-19)31-8-2-3-9-31/h4-7,12,14-15H,2-3,8-11,13H2,1H3
InChIKeyXUYFJAPEBFLUGA-UHFFFAOYSA-N
XLogP5.07
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole (CID 11684617) is 4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole is CC1CN(c2ncsc2C(F)(F)F)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1.
What is the InChIKey of 4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
The InChIKey is XUYFJAPEBFLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N6S/c1-15-13-32(21-20(23(25,26)27)34-14-28-21)10-11-33(15)19-12-18(16-4-6-17(24)7-5-16)29-22(30-19)31-8-2-3-9-31/h4-7,12,14-15H,2-3,8-11,13H2,1H3.
What are the key properties of 4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole has a molecular weight of 492.55 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 11684617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).