[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C25H28ClF3N6O2 — CID 71581669

About [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 71581669) has the molecular formula C25H28ClF3N6O2 and a molecular weight of 536.99 g/mol. Its IUPAC name is [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
• PubChem CID: 71581669
• Molecular Formula: C25H28ClF3N6O2
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.19
• IUPAC Name: [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
• SMILES: C[C@H](c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](CO)C3)cc21
• InChI: InChI=1S/C25H28ClF3N6O2/c1-15(19-6-4-16(26)11-20(19)25(27,28)29)35-23-12-17(5-7-21(23)31-32-35)33-9-10-34(18(13-33)14-36)24(37)22-3-2-8-30-22/h4-7,11-12,15,18,22,30,36H,2-3,8-10,13-14H2,1H3/t15-,18+,22-/m1/s1
• InChIKey: DLRJGAQZANQZNZ-FXCLAUTBSA-N
• XLogP: 3.47
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?

The IUPAC name of [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 71581669) is [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

What is the SMILES notation for [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?

The canonical SMILES for [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is C[C@H](c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](CO)C3)cc21.

What is the InChIKey of [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?

The InChIKey is DLRJGAQZANQZNZ-FXCLAUTBSA-N. The full InChI is InChI=1S/C25H28ClF3N6O2/c1-15(19-6-4-16(26)11-20(19)25(27,28)29)35-23-12-17(5-7-21(23)31-32-35)33-9-10-34(18(13-33)14-36)24(37)22-3-2-8-30-22/h4-7,11-12,15,18,22,30,36H,2-3,8-10,13-14H2,1H3/t15-,18+,22-/m1/s1.

What are the key properties of [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?

[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 536.99 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 71581669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).