3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C22H23F3N4O4S — CID 155433285

IUPAC3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC(CO)CCO)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C22H23F3N4O4S/c1-12-8-26-20(34-12)15-5-14(6-18(7-15)33-17(11-31)3-4-30)19(32)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17,30-31H,3-4,11H2,1-2H3,(H,29,32)
InChIKeyRCGQYTGHZKQDKH-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.54
Rot. Bonds9

About 3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 155433285) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is 3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID155433285
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC(CO)CCO)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C22H23F3N4O4S/c1-12-8-26-20(34-12)15-5-14(6-18(7-15)33-17(11-31)3-4-30)19(32)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17,30-31H,3-4,11H2,1-2H3,(H,29,32)
InChIKeyRCGQYTGHZKQDKH-UHFFFAOYSA-N
XLogP3.54
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-methylpropoxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 145096520
3-hydroxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397827
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-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397627
3-(5-methyl-1,3-thiazol-2-yl)-5-(piperidin-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397273
3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 146501376
3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 175391413
3-[(1-methylpiperidin-4-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 138683685
3-[(1-methylpiperidin-4-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397264
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
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 146501360
3-(5-methyl-1,3-thiazol-2-yl)-5-[2-(1,2,4-triazol-1-yl)ethoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 134328058

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 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) is 3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC(CO)CCO)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is RCGQYTGHZKQDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-12-8-26-20(34-12)15-5-14(6-18(7-15)33-17(11-31)3-4-30)19(32)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17,30-31H,3-4,11H2,1-2H3,(H,29,32).
What are the key properties of 3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 496.51 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 155433285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).