4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile

C27H26F2N2 — CID 170175792

IUPAC4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile
SMILESCCc1ccccc1-c1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C27H26F2N2/c1-2-21-5-3-4-6-24(21)25-16-20(18-30)7-10-27(25)31-13-11-19(12-14-31)15-22-8-9-23(28)17-26(22)29/h3-10,16-17,19H,2,11-15H2,1H3
InChIKeyVAGDDKDXHAWCRH-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.52
Rot. Bonds5

About 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile

4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile (PubChem CID 170175792) has the molecular formula C27H26F2N2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile
PubChem CID170175792
Molecular FormulaC27H26F2N2
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile
SMILESCCc1ccccc1-c1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C27H26F2N2/c1-2-21-5-3-4-6-24(21)25-16-20(18-30)7-10-27(25)31-13-11-19(12-14-31)15-22-8-9-23(28)17-26(22)29/h3-10,16-17,19H,2,11-15H2,1H3
InChIKeyVAGDDKDXHAWCRH-UHFFFAOYSA-N
XLogP6.52
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
CID 170175996
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile
CID 170175855
3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
CID 170175941
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methylpyridin-3-amine
CID 170175766
4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 155194591
3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
CID 90038871
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
[1-(2-ethylphenyl)piperidin-4-yl]methanol
CID 117027933
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391
tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 133300912
4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorobenzonitrile
CID 62732718

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile?
The IUPAC name of 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile (CID 170175792) is 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile.
What is the SMILES notation for 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile?
The canonical SMILES for 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile is CCc1ccccc1-c1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile?
The InChIKey is VAGDDKDXHAWCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2/c1-2-21-5-3-4-6-24(21)25-16-20(18-30)7-10-27(25)31-13-11-19(12-14-31)15-22-8-9-23(28)17-26(22)29/h3-10,16-17,19H,2,11-15H2,1H3.
What are the key properties of 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile?
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile has a molecular weight of 416.52 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile is sourced from PubChem (CID 170175792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).