2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide

C26H24ClN5O2 — CID 55539180

IUPAC2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESN#Cc1ccnc(N2CCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)c1
InChIInChI=1S/C26H24ClN5O2/c27-22-9-5-4-8-21(22)26(34)30-23(20-6-2-1-3-7-20)17-25(33)32-14-12-31(13-15-32)24-16-19(18-28)10-11-29-24/h1-11,16,23H,12-15,17H2,(H,30,34)
InChIKeyOQHFLNOFFBAEPZ-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.82
Rot. Bonds6

About 2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 55539180) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
PubChem CID55539180
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESN#Cc1ccnc(N2CCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)c1
InChIInChI=1S/C26H24ClN5O2/c27-22-9-5-4-8-21(22)26(34)30-23(20-6-2-1-3-7-20)17-25(33)32-14-12-31(13-15-32)24-16-19(18-28)10-11-29-24/h1-11,16,23H,12-15,17H2,(H,30,34)
InChIKeyOQHFLNOFFBAEPZ-UHFFFAOYSA-N
XLogP3.82
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide (CID 55539180) is 2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide is N#Cc1ccnc(N2CCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)c1.
What is the InChIKey of 2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is OQHFLNOFFBAEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c27-22-9-5-4-8-21(22)26(34)30-23(20-6-2-1-3-7-20)17-25(33)32-14-12-31(13-15-32)24-16-19(18-28)10-11-29-24/h1-11,16,23H,12-15,17H2,(H,30,34).
What are the key properties of 2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 473.96 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 55539180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).