2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C22H22F4N4O3S — CID 170163378

IUPAC2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC(C)C(C)O)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2F)s1
InChIInChI=1S/C22H22F4N4O3S/c1-10-7-27-20(34-10)17-6-15(33-13(4)12(3)31)5-16(18(17)23)19(32)30-11(2)14-8-28-21(29-9-14)22(24,25)26/h5-9,11-13,31H,1-4H3,(H,30,32)
InChIKeyRILNDXNTTKODDX-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.71
Rot. Bonds7

About 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 170163378) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID170163378
Molecular FormulaC22H22F4N4O3S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC Name2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC(C)C(C)O)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2F)s1
InChIInChI=1S/C22H22F4N4O3S/c1-10-7-27-20(34-10)17-6-15(33-13(4)12(3)31)5-16(18(17)23)19(32)30-11(2)14-8-28-21(29-9-14)22(24,25)26/h5-9,11-13,31H,1-4H3,(H,30,32)
InChIKeyRILNDXNTTKODDX-UHFFFAOYSA-N
XLogP4.71
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-5-[(2R,3S)-3-hydroxybutan-2-yl]oxy-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 168851946
2-fluoro-3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 163216922
2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 163216850
methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate
CID 170089062
3-(2-methylpropoxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 145096520
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
3-hydroxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397827
3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 142738524
3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 155433285
8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
CID 163217696
3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397549
3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397314

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 170163378) is 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC(C)C(C)O)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2F)s1.
What is the InChIKey of 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is RILNDXNTTKODDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-10-7-27-20(34-10)17-6-15(33-13(4)12(3)31)5-16(18(17)23)19(32)30-11(2)14-8-28-21(29-9-14)22(24,25)26/h5-9,11-13,31H,1-4H3,(H,30,32).
What are the key properties of 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 498.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 170163378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).