4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile

C27H25F3N2O — CID 102254959

IUPAC4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1ccc(-c2cc(N3CCCCC3)c(C#N)c(C)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N2O/c1-18-24(17-31)25(32-14-4-3-5-15-32)16-23(19-8-12-22(33-2)13-9-19)26(18)20-6-10-21(11-7-20)27(28,29)30/h6-13,16H,3-5,14-15H2,1-2H3
InChIKeyWDXVBNPTQMZNNZ-UHFFFAOYSA-N
MW450.50 g/mol
LogP7.22
Rot. Bonds4

About 4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile

4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 102254959) has the molecular formula C27H25F3N2O and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID102254959
Molecular FormulaC27H25F3N2O
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1ccc(-c2cc(N3CCCCC3)c(C#N)c(C)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N2O/c1-18-24(17-31)25(32-14-4-3-5-15-32)16-23(19-8-12-22(33-2)13-9-19)26(18)20-6-10-21(11-7-20)27(28,29)30/h6-13,16H,3-5,14-15H2,1-2H3
InChIKeyWDXVBNPTQMZNNZ-UHFFFAOYSA-N
XLogP7.22
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-methyl-4-naphthalen-2-yl-6-piperidin-1-ylbenzonitrile
CID 102382833
4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile
CID 11711116
2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
CID 44591730
2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 2737973
5-(4-methoxyphenyl)-4-methyl-2-pyrrolidin-1-yl-1H-pyrrole-3-carbonitrile
CID 59930371
5-methoxy-2-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 103694158
3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile
CID 138966498
2-(4-methoxyphenyl)-5-(trifluoromethyl)phenol
CID 146557266
2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 57399459
9-(4-methoxyphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 122370617
2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 10806286
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile (CID 102254959) is 4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile is COc1ccc(-c2cc(N3CCCCC3)c(C#N)c(C)c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is WDXVBNPTQMZNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O/c1-18-24(17-31)25(32-14-4-3-5-15-32)16-23(19-8-12-22(33-2)13-9-19)26(18)20-6-10-21(11-7-20)27(28,29)30/h6-13,16H,3-5,14-15H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile?
4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 450.50 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 102254959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).