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

C28H31N5O2 — CID 10389948

IUPAC2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)[C@H](CO)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H31N5O2/c1-21-24(13-8-14-30-21)26(19-29)32-15-17-33(18-16-32)28(35)25(20-34)31-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-27,31,34H,15-18,20H2,1H3/t25-,26?/m0/s1
InChIKeyZWUBTFGGRMNTAU-PMCHYTPCSA-N
MW469.59 g/mol
LogP2.84
Rot. Bonds8

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

2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10389948) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10389948
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)[C@H](CO)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H31N5O2/c1-21-24(13-8-14-30-21)26(19-29)32-15-17-33(18-16-32)28(35)25(20-34)31-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-27,31,34H,15-18,20H2,1H3/t25-,26?/m0/s1
InChIKeyZWUBTFGGRMNTAU-PMCHYTPCSA-N
XLogP2.84
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10389948) is 2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)[C@H](CO)NC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is ZWUBTFGGRMNTAU-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-21-24(13-8-14-30-21)26(19-29)32-15-17-33(18-16-32)28(35)25(20-34)31-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-27,31,34H,15-18,20H2,1H3/t25-,26?/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 469.59 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(benzhydrylamino)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10389948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).