2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C28H31N5O — CID 10072623

IUPAC2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)[C@H](C)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H31N5O/c1-21-25(14-9-15-30-21)26(20-29)32-16-18-33(19-17-32)28(34)22(2)31-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,22,26-27,31H,16-19H2,1-2H3/t22-,26?/m0/s1
InChIKeyZSCVXEZGIIBLGT-CHQVSRGASA-N
MW453.59 g/mol
LogP3.87
Rot. Bonds7

About 2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10072623) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10072623
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)[C@H](C)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H31N5O/c1-21-25(14-9-15-30-21)26(20-29)32-16-18-33(19-17-32)28(34)22(2)31-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,22,26-27,31H,16-19H2,1-2H3/t22-,26?/m0/s1
InChIKeyZSCVXEZGIIBLGT-CHQVSRGASA-N
XLogP3.87
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10072623) is 2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)[C@H](C)NC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is ZSCVXEZGIIBLGT-CHQVSRGASA-N. The full InChI is InChI=1S/C28H31N5O/c1-21-25(14-9-15-30-21)26(20-29)32-16-18-33(19-17-32)28(34)22(2)31-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,22,26-27,31H,16-19H2,1-2H3/t22-,26?/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 453.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10072623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).