(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile

C27H27N3O — CID 7689327

IUPAC(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
SMILESN#C[C@@H](C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H27N3O/c28-20-25(22-10-4-1-5-11-22)26(31)21-29-16-18-30(19-17-29)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25,27H,16-19,21H2/t25-/m1/s1
InChIKeyPECOZTQUKOWEAY-RUZDIDTESA-N
MW409.53 g/mol
LogP4.27
Rot. Bonds7

About (2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile

(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile (PubChem CID 7689327) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
PubChem CID7689327
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
SMILESN#C[C@@H](C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H27N3O/c28-20-25(22-10-4-1-5-11-22)26(31)21-29-16-18-30(19-17-29)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25,27H,16-19,21H2/t25-/m1/s1
InChIKeyPECOZTQUKOWEAY-RUZDIDTESA-N
XLogP4.27
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2986849
4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 4091222
2-(4-benzhydrylpiperazin-1-yl)-1-phenylethanone
CID 10339151
(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile
CID 6595913
2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299
2-(4-benzhydrylpiperazin-1-yl)-N-(2-cyanophenyl)acetamide
CID 2653850
2-(4-benzhydrylpiperazin-1-yl)-N-(methylcarbamoyl)acetamide
CID 31338650
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68930763
2-(4-benzhydrylpiperazin-1-yl)-N-[(2R)-butan-2-yl]acetamide
CID 8902107
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide
CID 97054745
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile?
The IUPAC name of (2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile (CID 7689327) is (2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for (2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for (2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile is N#C[C@@H](C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of (2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile?
The InChIKey is PECOZTQUKOWEAY-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27N3O/c28-20-25(22-10-4-1-5-11-22)26(31)21-29-16-18-30(19-17-29)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25,27H,16-19,21H2/t25-/m1/s1.
What are the key properties of (2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile?
(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile has a molecular weight of 409.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 7689327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).