(3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C27H31F3N4O3S — CID 69003821

About (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 69003821) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
• PubChem CID: 69003821
• Molecular Formula: C27H31F3N4O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.21
• IUPAC Name: (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCC(N[C@@H]4CCN(c5ccc(C(F)(F)F)cc5)C4=O)CC3)ccc2s1
• InChI: InChI=1S/C27H31F3N4O3S/c1-17-31-24-14-22(6-7-25(24)38-17)37-16-21(35)15-33-11-8-19(9-12-33)32-23-10-13-34(26(23)36)20-4-2-18(3-5-20)27(28,29)30/h2-7,14,19,21,23,32,35H,8-13,15-16H2,1H3/t21-,23-/m1/s1
• InChIKey: LHOJERYLNWQTFM-FYYLOGMGSA-N
• XLogP: 4.22
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The IUPAC name of (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 69003821) is (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The canonical SMILES for (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is Cc1nc2cc(OC[C@H](O)CN3CCC(N[C@@H]4CCN(c5ccc(C(F)(F)F)cc5)C4=O)CC3)ccc2s1.

What is the InChIKey of (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The InChIKey is LHOJERYLNWQTFM-FYYLOGMGSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-17-31-24-14-22(6-7-25(24)38-17)37-16-21(35)15-33-11-8-19(9-12-33)32-23-10-13-34(26(23)36)20-4-2-18(3-5-20)27(28,29)30/h2-7,14,19,21,23,32,35H,8-13,15-16H2,1H3/t21-,23-/m1/s1.

What are the key properties of (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

(3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 548.63 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[1-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 69003821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).