3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C26H27F3N4O3S — CID 121397719

IUPAC3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1cc(OC[C@H]2CCOC2)cc(-c2ncc(C3CCC3)s2)c1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C26H27F3N4O3S/c1-15(20-10-31-25(32-11-20)26(27,28)29)33-23(34)18-7-19(24-30-12-22(37-24)17-3-2-4-17)9-21(8-18)36-14-16-5-6-35-13-16/h7-12,15-17H,2-6,13-14H2,1H3,(H,33,34)/t15-,16-/m0/s1
InChIKeyJWRPHAGJMIAQMD-HOTGVXAUSA-N
MW532.59 g/mol
LogP5.79
Rot. Bonds8

About 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397719) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID121397719
Molecular FormulaC26H27F3N4O3S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Name3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1cc(OC[C@H]2CCOC2)cc(-c2ncc(C3CCC3)s2)c1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C26H27F3N4O3S/c1-15(20-10-31-25(32-11-20)26(27,28)29)33-23(34)18-7-19(24-30-12-22(37-24)17-3-2-4-17)9-21(8-18)36-14-16-5-6-35-13-16/h7-12,15-17H,2-6,13-14H2,1H3,(H,33,34)/t15-,16-/m0/s1
InChIKeyJWRPHAGJMIAQMD-HOTGVXAUSA-N
XLogP5.79
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397719) is 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is C[C@H](NC(=O)c1cc(OC[C@H]2CCOC2)cc(-c2ncc(C3CCC3)s2)c1)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is JWRPHAGJMIAQMD-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-15(20-10-31-25(32-11-20)26(27,28)29)33-23(34)18-7-19(24-30-12-22(37-24)17-3-2-4-17)9-21(8-18)36-14-16-5-6-35-13-16/h7-12,15-17H,2-6,13-14H2,1H3,(H,33,34)/t15-,16-/m0/s1.
What are the key properties of 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 532.59 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).