4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine

C24H25ClF4N6OS — CID 11621007

IUPAC4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine
SMILESCC1CN(c2ncsc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCOCC2C)n1
InChIInChI=1S/C24H25ClF4N6OS/c1-14-11-33(22-21(24(27,28)29)37-13-30-22)5-6-34(14)20-10-19(16-3-4-18(26)17(25)9-16)31-23(32-20)35-7-8-36-12-15(35)2/h3-4,9-10,13-15H,5-8,11-12H2,1-2H3
InChIKeyOHBDTSCRCGSVJM-UHFFFAOYSA-N
MW557.02 g/mol
LogP5.35
Rot. Bonds4

About 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine

4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine (PubChem CID 11621007) has the molecular formula C24H25ClF4N6OS and a molecular weight of 557.02 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine
PubChem CID11621007
Molecular FormulaC24H25ClF4N6OS
Molecular Weight557.02 g/mol
Exact Mass556.14
IUPAC Name4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine
SMILESCC1CN(c2ncsc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCOCC2C)n1
InChIInChI=1S/C24H25ClF4N6OS/c1-14-11-33(22-21(24(27,28)29)37-13-30-22)5-6-34(14)20-10-19(16-3-4-18(26)17(25)9-16)31-23(32-20)35-7-8-36-12-15(35)2/h3-4,9-10,13-15H,5-8,11-12H2,1-2H3
InChIKeyOHBDTSCRCGSVJM-UHFFFAOYSA-N
XLogP5.35
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine?
The IUPAC name of 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine (CID 11621007) is 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine?
The canonical SMILES for 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine is CC1CN(c2ncsc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCOCC2C)n1.
What is the InChIKey of 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine?
The InChIKey is OHBDTSCRCGSVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N6OS/c1-14-11-33(22-21(24(27,28)29)37-13-30-22)5-6-34(14)20-10-19(16-3-4-18(26)17(25)9-16)31-23(32-20)35-7-8-36-12-15(35)2/h3-4,9-10,13-15H,5-8,11-12H2,1-2H3.
What are the key properties of 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine?
4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine has a molecular weight of 557.02 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-fluorophenyl)-6-[2-methyl-4-[5-(trifluoromethyl)-1,3-thiazol-4-yl]piperazin-1-yl]pyrimidin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 11621007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).