4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile

C27H27ClN2O — CID 58993592

IUPAC4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile
SMILESCC(OCC1(c2ccccc2)CCNCC1)c1cc(Cl)cc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C27H27ClN2O/c1-20(31-19-27(11-13-30-14-12-27)25-5-3-2-4-6-25)23-15-24(17-26(28)16-23)22-9-7-21(18-29)8-10-22/h2-10,15-17,20,30H,11-14,19H2,1H3
InChIKeyRRJQIJBCVDRJDQ-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.28
Rot. Bonds6

About 4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile

4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile (PubChem CID 58993592) has the molecular formula C27H27ClN2O and a molecular weight of 430.98 g/mol. Its IUPAC name is 4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile
PubChem CID58993592
Molecular FormulaC27H27ClN2O
Molecular Weight430.98 g/mol
Exact Mass430.18
IUPAC Name4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile
SMILESCC(OCC1(c2ccccc2)CCNCC1)c1cc(Cl)cc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C27H27ClN2O/c1-20(31-19-27(11-13-30-14-12-27)25-5-3-2-4-6-25)23-15-24(17-26(28)16-23)22-9-7-21(18-29)8-10-22/h2-10,15-17,20,30H,11-14,19H2,1H3
InChIKeyRRJQIJBCVDRJDQ-UHFFFAOYSA-N
XLogP6.28
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile (CID 58993592) is 4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile is CC(OCC1(c2ccccc2)CCNCC1)c1cc(Cl)cc(-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile?
The InChIKey is RRJQIJBCVDRJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O/c1-20(31-19-27(11-13-30-14-12-27)25-5-3-2-4-6-25)23-15-24(17-26(28)16-23)22-9-7-21(18-29)8-10-22/h2-10,15-17,20,30H,11-14,19H2,1H3.
What are the key properties of 4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile?
4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile has a molecular weight of 430.98 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 58993592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).