(2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol

C22H22F3N3O — CID 142411696

IUPAC(2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol
SMILESO[C@H]1CCCN[C@@H]1/C=C/Cn1cnc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C22H22F3N3O/c23-22(24,25)17-5-1-4-15(12-17)16-8-9-18-20(13-16)28(14-27-18)11-3-6-19-21(29)7-2-10-26-19/h1,3-6,8-9,12-14,19,21,26,29H,2,7,10-11H2/b6-3+/t19-,21+/m1/s1
InChIKeyJTGXKPFXATZBJA-PCZALKRMSA-N
MW401.43 g/mol
LogP4.39
Rot. Bonds4

About (2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol

(2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol (PubChem CID 142411696) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol
PubChem CID142411696
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name(2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol
SMILESO[C@H]1CCCN[C@@H]1/C=C/Cn1cnc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C22H22F3N3O/c23-22(24,25)17-5-1-4-15(12-17)16-8-9-18-20(13-16)28(14-27-18)11-3-6-19-21(29)7-2-10-26-19/h1,3-6,8-9,12-14,19,21,26,29H,2,7,10-11H2/b6-3+/t19-,21+/m1/s1
InChIKeyJTGXKPFXATZBJA-PCZALKRMSA-N
XLogP4.39
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol?
The IUPAC name of (2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol (CID 142411696) is (2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol.
What is the SMILES notation for (2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol?
The canonical SMILES for (2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol is O[C@H]1CCCN[C@@H]1/C=C/Cn1cnc2ccc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of (2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol?
The InChIKey is JTGXKPFXATZBJA-PCZALKRMSA-N. The full InChI is InChI=1S/C22H22F3N3O/c23-22(24,25)17-5-1-4-15(12-17)16-8-9-18-20(13-16)28(14-27-18)11-3-6-19-21(29)7-2-10-26-19/h1,3-6,8-9,12-14,19,21,26,29H,2,7,10-11H2/b6-3+/t19-,21+/m1/s1.
What are the key properties of (2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol?
(2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol has a molecular weight of 401.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-3-[6-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]prop-1-enyl]piperidin-3-ol is sourced from PubChem (CID 142411696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).