2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile

C23H25FN2 — CID 145394506

IUPAC2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile
SMILESC=C(C)[C@]1(CC#N)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F
InChIInChI=1S/C23H25FN2/c1-18(2)23(12-14-25)13-15-26(17-22(23)24)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,22H,1,12-13,15-17H2,2H3/t22-,23+/m1/s1
InChIKeyKUFBRSWUHNBZDS-PKTZIBPZSA-N
MW348.47 g/mol
LogP5.37
Rot. Bonds5

About 2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile

2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile (PubChem CID 145394506) has the molecular formula C23H25FN2 and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile
PubChem CID145394506
Molecular FormulaC23H25FN2
Molecular Weight348.47 g/mol
Exact Mass348.20
IUPAC Name2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile
SMILESC=C(C)[C@]1(CC#N)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F
InChIInChI=1S/C23H25FN2/c1-18(2)23(12-14-25)13-15-26(17-22(23)24)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,22H,1,12-13,15-17H2,2H3/t22-,23+/m1/s1
InChIKeyKUFBRSWUHNBZDS-PKTZIBPZSA-N
XLogP5.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide
CID 166883325
1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 159252671
1-[(3S,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 159252672
ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile
CID 145394804
ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145395276
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 62068870
2-[1-[(4-benzylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
CID 145395264
but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
CID 145395012
1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
CID 54122548
[6-(hydroxymethyl)-3-[(4-phenylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 138387325
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile (CID 145394506) is 2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile is C=C(C)[C@]1(CC#N)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F.
What is the InChIKey of 2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile?
The InChIKey is KUFBRSWUHNBZDS-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H25FN2/c1-18(2)23(12-14-25)13-15-26(17-22(23)24)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,22H,1,12-13,15-17H2,2H3/t22-,23+/m1/s1.
What are the key properties of 2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile?
2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile has a molecular weight of 348.47 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).