3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C24H26F3N5O2S — CID 121397549

About 3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397549) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 121397549
• Molecular Formula: C24H26F3N5O2S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(OC3CC(N(C)C)C3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C24H26F3N5O2S/c1-13-10-28-22(35-13)16-5-15(6-19(7-16)34-20-8-18(9-20)32(3)4)21(33)31-14(2)17-11-29-23(30-12-17)24(25,26)27/h5-7,10-12,14,18,20H,8-9H2,1-4H3,(H,31,33)/t14-,18?,20?/m1/s1
• InChIKey: AGHYBRFMKRJHNY-FHTBDLFWSA-N
• XLogP: 4.89
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The IUPAC name of 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) is 3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC3CC(N(C)C)C3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.

What is the InChIKey of 3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is AGHYBRFMKRJHNY-FHTBDLFWSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c1-13-10-28-22(35-13)16-5-15(6-19(7-16)34-20-8-18(9-20)32(3)4)21(33)31-14(2)17-11-29-23(30-12-17)24(25,26)27/h5-7,10-12,14,18,20H,8-9H2,1-4H3,(H,31,33)/t14-,18?,20?/m1/s1.

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

3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 505.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(dimethylamino)cyclobutyl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).