N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H31F3N4O3S — CID 59556052

About N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 59556052) has the molecular formula C25H31F3N4O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59556052
• Molecular Formula: C25H31F3N4O3S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCc1cnc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
• InChI: InChI=1S/C25H31F3N4O3S/c1-2-20-13-30-23(36-20)24(35)9-6-19(7-10-24)32-11-8-18(15-32)31-21(33)14-29-22(34)16-4-3-5-17(12-16)25(26,27)28/h3-5,12-13,18-19,35H,2,6-11,14-15H2,1H3,(H,29,34)(H,31,33)
• InChIKey: FCSHUTWMCDMEGA-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 59556052) is N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCc1cnc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1.

What is the InChIKey of N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is FCSHUTWMCDMEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3S/c1-2-20-13-30-23(36-20)24(35)9-6-19(7-10-24)32-11-8-18(15-32)31-21(33)14-29-22(34)16-4-3-5-17(12-16)25(26,27)28/h3-5,12-13,18-19,35H,2,6-11,14-15H2,1H3,(H,29,34)(H,31,33).

What are the key properties of N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 524.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59556052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).