N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H33F3N4O2S — CID 69286701

About N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69286701) has the molecular formula C25H33F3N4O2S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69286701
• Molecular Formula: C25H33F3N4O2S
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCc1csc([C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C25H33F3N4O2S/c1-5-18-14-35-24(30-18)20-12-19(32(4)15(2)3)9-10-21(20)31-22(33)13-29-23(34)16-7-6-8-17(11-16)25(26,27)28/h6-8,11,14-15,19-21H,5,9-10,12-13H2,1-4H3,(H,29,34)(H,31,33)/t19-,20-,21+/m1/s1
• InChIKey: DJSWBAXYENLFHU-NJYVYQBISA-N
• XLogP: 4.62
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69286701) is N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCc1csc([C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is DJSWBAXYENLFHU-NJYVYQBISA-N. The full InChI is InChI=1S/C25H33F3N4O2S/c1-5-18-14-35-24(30-18)20-12-19(32(4)15(2)3)9-10-21(20)31-22(33)13-29-23(34)16-7-6-8-17(11-16)25(26,27)28/h6-8,11,14-15,19-21H,5,9-10,12-13H2,1-4H3,(H,29,34)(H,31,33)/t19-,20-,21+/m1/s1.

What are the key properties of N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 510.63 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69286701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).