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

C23H23ClF3N5O3S — CID 121397149

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(OC[C@H]2CN(C)CCO2)cc(-c2ncc(Cl)s2)c1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C23H23ClF3N5O3S/c1-13(16-8-29-22(30-9-16)23(25,26)27)31-20(33)14-5-15(21-28-10-19(24)36-21)7-17(6-14)35-12-18-11-32(2)3-4-34-18/h5-10,13,18H,3-4,11-12H2,1-2H3,(H,31,33)/t13-,18-/m1/s1
InChIKeyAJIHXKQJGQMCEX-FZKQIMNGSA-N
MW541.98 g/mol
LogP4.47
Rot. Bonds7

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

3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397149) has the molecular formula C23H23ClF3N5O3S and a molecular weight of 541.98 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID121397149
Molecular FormulaC23H23ClF3N5O3S
Molecular Weight541.98 g/mol
Exact Mass541.12
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(OC[C@H]2CN(C)CCO2)cc(-c2ncc(Cl)s2)c1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C23H23ClF3N5O3S/c1-13(16-8-29-22(30-9-16)23(25,26)27)31-20(33)14-5-15(21-28-10-19(24)36-21)7-17(6-14)35-12-18-11-32(2)3-4-34-18/h5-10,13,18H,3-4,11-12H2,1-2H3,(H,31,33)/t13-,18-/m1/s1
InChIKeyAJIHXKQJGQMCEX-FZKQIMNGSA-N
XLogP4.47
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.98
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397149) is 3-(5-chloro-1,3-thiazol-2-yl)-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-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is C[C@@H](NC(=O)c1cc(OC[C@H]2CN(C)CCO2)cc(-c2ncc(Cl)s2)c1)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is AJIHXKQJGQMCEX-FZKQIMNGSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3S/c1-13(16-8-29-22(30-9-16)23(25,26)27)31-20(33)14-5-15(21-28-10-19(24)36-21)7-17(6-14)35-12-18-11-32(2)3-4-34-18/h5-10,13,18H,3-4,11-12H2,1-2H3,(H,31,33)/t13-,18-/m1/s1.
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 541.98 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-5-[[(2R)-4-methylmorpholin-2-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).