2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile

C22H20F6N2O — CID 54276036

IUPAC2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile
SMILESN#CCN1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H20F6N2O/c23-21(24,25)17-11-15(12-18(13-17)22(26,27)28)14-31-19-7-4-9-30(10-8-29)20(19)16-5-2-1-3-6-16/h1-3,5-6,11-13,19-20H,4,7,9-10,14H2
InChIKeyRNMLXVGOYWQRKU-UHFFFAOYSA-N
MW442.40 g/mol
LogP5.97
Rot. Bonds5

About 2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile

2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile (PubChem CID 54276036) has the molecular formula C22H20F6N2O and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile
PubChem CID54276036
Molecular FormulaC22H20F6N2O
Molecular Weight442.40 g/mol
Exact Mass442.15
IUPAC Name2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile
SMILESN#CCN1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H20F6N2O/c23-21(24,25)17-11-15(12-18(13-17)22(26,27)28)14-31-19-7-4-9-30(10-8-29)20(19)16-5-2-1-3-6-16/h1-3,5-6,11-13,19-20H,4,7,9-10,14H2
InChIKeyRNMLXVGOYWQRKU-UHFFFAOYSA-N
XLogP5.97
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile?
The IUPAC name of 2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile (CID 54276036) is 2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile is N#CCN1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile?
The InChIKey is RNMLXVGOYWQRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O/c23-21(24,25)17-11-15(12-18(13-17)22(26,27)28)14-31-19-7-4-9-30(10-8-29)20(19)16-5-2-1-3-6-16/h1-3,5-6,11-13,19-20H,4,7,9-10,14H2.
What are the key properties of 2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile?
2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile has a molecular weight of 442.40 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile is sourced from PubChem (CID 54276036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).