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

C26H30ClF3N6O2 — CID 71581670

IUPAC[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[C@H](CO)C3)cc21
InChIInChI=1S/C26H30ClF3N6O2/c1-16(20-7-5-17(27)12-21(20)26(28,29)30)36-24-13-18(6-8-22(24)32-33-36)34-10-11-35(19(14-34)15-37)25(38)23-4-2-3-9-31-23/h5-8,12-13,16,19,23,31,37H,2-4,9-11,14-15H2,1H3/t16-,19+,23-/m1/s1
InChIKeySHJHGRNMYKWJND-BVZALQNUSA-N
MW551.01 g/mol
LogP3.86
Rot. Bonds5

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

[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (PubChem CID 71581670) has the molecular formula C26H30ClF3N6O2 and a molecular weight of 551.01 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)-piperidin-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)-piperidin-2-yl]methanone
PubChem CID71581670
Molecular FormulaC26H30ClF3N6O2
Molecular Weight551.01 g/mol
Exact Mass550.21
IUPAC Name[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[C@H](CO)C3)cc21
InChIInChI=1S/C26H30ClF3N6O2/c1-16(20-7-5-17(27)12-21(20)26(28,29)30)36-24-13-18(6-8-22(24)32-33-36)34-10-11-35(19(14-34)15-37)25(38)23-4-2-3-9-31-23/h5-8,12-13,16,19,23,31,37H,2-4,9-11,14-15H2,1H3/t16-,19+,23-/m1/s1
InChIKeySHJHGRNMYKWJND-BVZALQNUSA-N
XLogP3.86
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.01
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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)-piperidin-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)-piperidin-2-yl]methanone (CID 71581670) is [(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-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)-piperidin-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)-piperidin-2-yl]methanone is C[C@H](c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[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)-piperidin-2-yl]methanone?
The InChIKey is SHJHGRNMYKWJND-BVZALQNUSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2/c1-16(20-7-5-17(27)12-21(20)26(28,29)30)36-24-13-18(6-8-22(24)32-33-36)34-10-11-35(19(14-34)15-37)25(38)23-4-2-3-9-31-23/h5-8,12-13,16,19,23,31,37H,2-4,9-11,14-15H2,1H3/t16-,19+,23-/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)-piperidin-2-yl]methanone?
[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone has a molecular weight of 551.01 g/mol, XLogP of 3.86, 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)-piperidin-2-yl]methanone is sourced from PubChem (CID 71581670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).