(2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile

C25H30N2O — CID 146168054

IUPAC(2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile
SMILESN#C[C@@](c1ccccc1)(C1CCN(Cc2ccccc2)CC1)[C@@H]1CCC[C@H]1O
InChIInChI=1S/C25H30N2O/c26-19-25(21-10-5-2-6-11-21,23-12-7-13-24(23)28)22-14-16-27(17-15-22)18-20-8-3-1-4-9-20/h1-6,8-11,22-24,28H,7,12-18H2/t23-,24-,25-/m1/s1
InChIKeyJWTYDFNVTXWZAZ-UBFVSLLYSA-N
MW374.53 g/mol
LogP4.52
Rot. Bonds5

About (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile

(2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile (PubChem CID 146168054) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile
PubChem CID146168054
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name(2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile
SMILESN#C[C@@](c1ccccc1)(C1CCN(Cc2ccccc2)CC1)[C@@H]1CCC[C@H]1O
InChIInChI=1S/C25H30N2O/c26-19-25(21-10-5-2-6-11-21,23-12-7-13-24(23)28)22-14-16-27(17-15-22)18-20-8-3-1-4-9-20/h1-6,8-11,22-24,28H,7,12-18H2/t23-,24-,25-/m1/s1
InChIKeyJWTYDFNVTXWZAZ-UBFVSLLYSA-N
XLogP4.52
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile with MolForge

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Related Compounds

[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid
CID 156513820
(1-benzylpiperidin-4-yl)-diphenylmethanamine
CID 154244173
4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397349
4-amino-2-(1-benzylpiperidin-4-yl)-2-pyridin-3-ylbutanenitrile
CID 71173513
[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 4678685
(1-benzylpiperidin-4-yl)-bis(4-methylphenyl)methanol
CID 14698737
(2S)-2-cyclopentyl-2-phenyl-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]acetonitrile
CID 125491908
(2R)-2-cyclopentyl-2-phenyl-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]acetonitrile
CID 125491902
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile
CID 145397381
2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile
CID 118458071
1-benzyl-3-hydroxypiperidine-4-carbonitrile;ethane
CID 144887397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile?
The IUPAC name of (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile (CID 146168054) is (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile is N#C[C@@](c1ccccc1)(C1CCN(Cc2ccccc2)CC1)[C@@H]1CCC[C@H]1O.
What is the InChIKey of (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile?
The InChIKey is JWTYDFNVTXWZAZ-UBFVSLLYSA-N. The full InChI is InChI=1S/C25H30N2O/c26-19-25(21-10-5-2-6-11-21,23-12-7-13-24(23)28)22-14-16-27(17-15-22)18-20-8-3-1-4-9-20/h1-6,8-11,22-24,28H,7,12-18H2/t23-,24-,25-/m1/s1.
What are the key properties of (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile?
(2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile has a molecular weight of 374.53 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile is sourced from PubChem (CID 146168054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).