2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile

C24H29FN2O3 — CID 67835274

IUPAC2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile
SMILESCOc1ccc(C(C#N)CCN2CCC(C(O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C24H29FN2O3/c1-29-22-8-5-19(15-23(22)30-2)20(16-26)11-14-27-12-9-18(10-13-27)24(28)17-3-6-21(25)7-4-17/h3-8,15,18,20,24,28H,9-14H2,1-2H3
InChIKeyDFGLQXRUQWBRBL-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.29
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile

2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile (PubChem CID 67835274) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile
PubChem CID67835274
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile
SMILESCOc1ccc(C(C#N)CCN2CCC(C(O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C24H29FN2O3/c1-29-22-8-5-19(15-23(22)30-2)20(16-26)11-14-27-12-9-18(10-13-27)24(28)17-3-6-21(25)7-4-17/h3-8,15,18,20,24,28H,9-14H2,1-2H3
InChIKeyDFGLQXRUQWBRBL-UHFFFAOYSA-N
XLogP4.29
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile (CID 67835274) is 2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile is COc1ccc(C(C#N)CCN2CCC(C(O)c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile?
The InChIKey is DFGLQXRUQWBRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-29-22-8-5-19(15-23(22)30-2)20(16-26)11-14-27-12-9-18(10-13-27)24(28)17-3-6-21(25)7-4-17/h3-8,15,18,20,24,28H,9-14H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile?
2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile has a molecular weight of 412.51 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile is sourced from PubChem (CID 67835274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).