3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile

C26H27ClN4O2 — CID 25165342

IUPAC3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccccc2)C1)c1ccc(CO)cn1
InChIInChI=1S/C26H27ClN4O2/c1-26(33,25-10-8-20(17-32)15-29-25)18-30-11-12-31(23-9-7-19(14-28)13-22(23)27)24(16-30)21-5-3-2-4-6-21/h2-10,13,15,24,32-33H,11-12,16-18H2,1H3/t24-,26+/m0/s1
InChIKeyKUBKOATZEBBDCY-AZGAKELHSA-N
MW462.98 g/mol
LogP3.87
Rot. Bonds6

About 3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile

3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile (PubChem CID 25165342) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile
PubChem CID25165342
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccccc2)C1)c1ccc(CO)cn1
InChIInChI=1S/C26H27ClN4O2/c1-26(33,25-10-8-20(17-32)15-29-25)18-30-11-12-31(23-9-7-19(14-28)13-22(23)27)24(16-30)21-5-3-2-4-6-21/h2-10,13,15,24,32-33H,11-12,16-18H2,1H3/t24-,26+/m0/s1
InChIKeyKUBKOATZEBBDCY-AZGAKELHSA-N
XLogP3.87
TPSA83.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile (CID 25165342) is 3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile is C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccccc2)C1)c1ccc(CO)cn1.
What is the InChIKey of 3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile?
The InChIKey is KUBKOATZEBBDCY-AZGAKELHSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-26(33,25-10-8-20(17-32)15-29-25)18-30-11-12-31(23-9-7-19(14-28)13-22(23)27)24(16-30)21-5-3-2-4-6-21/h2-10,13,15,24,32-33H,11-12,16-18H2,1H3/t24-,26+/m0/s1.
What are the key properties of 3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile has a molecular weight of 462.98 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 25165342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).