3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C25H27F4N5O3S — CID 163216909

IUPAC3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCCc1cnc(-c2cc(OC[C@H]3CN(C)CCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2F)s1
InChIInChI=1S/C25H27F4N5O3S/c1-4-18-11-30-23(38-18)20-8-16(37-13-17-12-34(3)5-6-36-17)7-19(21(20)26)22(35)33-14(2)15-9-31-24(32-10-15)25(27,28)29/h7-11,14,17H,4-6,12-13H2,1-3H3,(H,33,35)/t14-,17-/m1/s1
InChIKeyXWKZQRMMCDXWCJ-RHSMWYFYSA-N
MW553.58 g/mol
LogP4.52
Rot. Bonds8

About 3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 163216909) has the molecular formula C25H27F4N5O3S and a molecular weight of 553.58 g/mol. Its IUPAC name is 3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID163216909
Molecular FormulaC25H27F4N5O3S
Molecular Weight553.58 g/mol
Exact Mass553.18
IUPAC Name3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCCc1cnc(-c2cc(OC[C@H]3CN(C)CCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2F)s1
InChIInChI=1S/C25H27F4N5O3S/c1-4-18-11-30-23(38-18)20-8-16(37-13-17-12-34(3)5-6-36-17)7-19(21(20)26)22(35)33-14(2)15-9-31-24(32-10-15)25(27,28)29/h7-11,14,17H,4-6,12-13H2,1-3H3,(H,33,35)/t14-,17-/m1/s1
InChIKeyXWKZQRMMCDXWCJ-RHSMWYFYSA-N
XLogP4.52
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 163216909) is 3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is CCc1cnc(-c2cc(OC[C@H]3CN(C)CCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2F)s1.
What is the InChIKey of 3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is XWKZQRMMCDXWCJ-RHSMWYFYSA-N. The full InChI is InChI=1S/C25H27F4N5O3S/c1-4-18-11-30-23(38-18)20-8-16(37-13-17-12-34(3)5-6-36-17)7-19(21(20)26)22(35)33-14(2)15-9-31-24(32-10-15)25(27,28)29/h7-11,14,17H,4-6,12-13H2,1-3H3,(H,33,35)/t14-,17-/m1/s1.
What are the key properties of 3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 553.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1,3-thiazol-2-yl)-2-fluoro-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 163216909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).