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

C26H27F3N4O3S — CID 121397161

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

3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397161) 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-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 121397161
• Molecular Formula: C26H27F3N4O3S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.18
• IUPAC Name: 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: C[C@@H](NC(=O)c1cc(OC[C@H]2CCOC2)cc(-c2ncc(C3CCC3)s2)c1)c1cnc(C(F)(F)F)nc1
• InChI: 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+/m1/s1
• InChIKey: JWRPHAGJMIAQMD-CVEARBPZSA-N
• XLogP: 5.79
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1R)-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-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397161) is 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1R)-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-[(1R)-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-[(1R)-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-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is JWRPHAGJMIAQMD-CVEARBPZSA-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+/m1/s1.

What are the key properties of 3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1R)-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-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).