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

C24H22F4N4O3S — CID 163216922

IUPAC2-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
SMILESCc1cnc(-c2cc(OCC34CC(CO3)C4)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2F)s1
InChIInChI=1S/C24H22F4N4O3S/c1-12-7-29-21(36-12)18-4-16(34-11-23-5-14(6-23)10-35-23)3-17(19(18)25)20(33)32-13(2)15-8-30-22(31-9-15)24(26,27)28/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,32,33)/t13-,14?,23?/m1/s1
InChIKeyKMZOHXTWVNTPPT-CAOLDBJHSA-N
MW522.52 g/mol
LogP5.12
Rot. Bonds7

About 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

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 (PubChem CID 163216922) has the molecular formula C24H22F4N4O3S and a molecular weight of 522.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID163216922
Molecular FormulaC24H22F4N4O3S
Molecular Weight522.52 g/mol
Exact Mass522.13
IUPAC Name2-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
SMILESCc1cnc(-c2cc(OCC34CC(CO3)C4)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2F)s1
InChIInChI=1S/C24H22F4N4O3S/c1-12-7-29-21(36-12)18-4-16(34-11-23-5-14(6-23)10-35-23)3-17(19(18)25)20(33)32-13(2)15-8-30-22(31-9-15)24(26,27)28/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,32,33)/t13-,14?,23?/m1/s1
InChIKeyKMZOHXTWVNTPPT-CAOLDBJHSA-N
XLogP5.12
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(-c2cc(OCC34CC(CO3)C4)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2F)s1.
What is the InChIKey of 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?
The InChIKey is KMZOHXTWVNTPPT-CAOLDBJHSA-N. The full InChI is InChI=1S/C24H22F4N4O3S/c1-12-7-29-21(36-12)18-4-16(34-11-23-5-14(6-23)10-35-23)3-17(19(18)25)20(33)32-13(2)15-8-30-22(31-9-15)24(26,27)28/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,32,33)/t13-,14?,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 522.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163216922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).