2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile

C23H21F7N2O — CID 24752606

IUPAC2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CC[C@H](c2ccc(F)cc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H21F7N2O/c24-20-3-1-16(2-4-20)21-5-7-32(8-6-31)12-17(21)14-33-13-15-9-18(22(25,26)27)11-19(10-15)23(28,29)30/h1-4,9-11,17,21H,5,7-8,12-14H2/t17-,21-/m1/s1
InChIKeyIPCLVUXHQKRJMB-DYESRHJHSA-N
MW474.42 g/mol
LogP6.01
Rot. Bonds6

About 2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile

2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile (PubChem CID 24752606) has the molecular formula C23H21F7N2O and a molecular weight of 474.42 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile
PubChem CID24752606
Molecular FormulaC23H21F7N2O
Molecular Weight474.42 g/mol
Exact Mass474.15
IUPAC Name2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CC[C@H](c2ccc(F)cc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H21F7N2O/c24-20-3-1-16(2-4-20)21-5-7-32(8-6-31)12-17(21)14-33-13-15-9-18(22(25,26)27)11-19(10-15)23(28,29)30/h1-4,9-11,17,21H,5,7-8,12-14H2/t17-,21-/m1/s1
InChIKeyIPCLVUXHQKRJMB-DYESRHJHSA-N
XLogP6.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 24752608
(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 52917329
(3S,4R)-4-(4-fluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]piperidine
CID 52917913
1-[[(1S,2R)-2-(4-fluorophenyl)cyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 143439161
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride
CID 22393919
(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine
CID 10129189
tert-butyl (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 89380615
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439
(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride
CID 10129188
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine
CID 73320138
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile
CID 54276036

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile (CID 24752606) is 2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile is N#CCN1CC[C@H](c2ccc(F)cc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile?
The InChIKey is IPCLVUXHQKRJMB-DYESRHJHSA-N. The full InChI is InChI=1S/C23H21F7N2O/c24-20-3-1-16(2-4-20)21-5-7-32(8-6-31)12-17(21)14-33-13-15-9-18(22(25,26)27)11-19(10-15)23(28,29)30/h1-4,9-11,17,21H,5,7-8,12-14H2/t17-,21-/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile?
2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile has a molecular weight of 474.42 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 24752606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).