4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile

C28H29FN4 — CID 170175943

IUPAC4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile
SMILESC=C1NC(C)=CC=C1C(=C)Nc1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H29FN4/c1-19-4-10-26(20(2)31-19)21(3)32-27-17-24(18-30)7-11-28(27)33-14-12-23(13-15-33)16-22-5-8-25(29)9-6-22/h4-11,17,23,31-32H,2-3,12-16H2,1H3
InChIKeyYJQPSYIBJVVKMY-UHFFFAOYSA-N
MW440.57 g/mol
LogP6.03
Rot. Bonds6

About 4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile

4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile (PubChem CID 170175943) has the molecular formula C28H29FN4 and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile
PubChem CID170175943
Molecular FormulaC28H29FN4
Molecular Weight440.57 g/mol
Exact Mass440.24
IUPAC Name4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile
SMILESC=C1NC(C)=CC=C1C(=C)Nc1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H29FN4/c1-19-4-10-26(20(2)31-19)21(3)32-27-17-24(18-30)7-11-28(27)33-14-12-23(13-15-33)16-22-5-8-25(29)9-6-22/h4-11,17,23,31-32H,2-3,12-16H2,1H3
InChIKeyYJQPSYIBJVVKMY-UHFFFAOYSA-N
XLogP6.03
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile
CID 170175855
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile
CID 170175792
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide
CID 150407559
methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate
CID 69259879
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-difluoro-2-methoxybenzamide
CID 151568344
4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 11484959
4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133457838
N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 57033769
2-cyano-N-[5-fluoro-2-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 168523364
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide
CID 4587534
6-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
CID 112872484

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile (CID 170175943) is 4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile is C=C1NC(C)=CC=C1C(=C)Nc1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile?
The InChIKey is YJQPSYIBJVVKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4/c1-19-4-10-26(20(2)31-19)21(3)32-27-17-24(18-30)7-11-28(27)33-14-12-23(13-15-33)16-22-5-8-25(29)9-6-22/h4-11,17,23,31-32H,2-3,12-16H2,1H3.
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile?
4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile has a molecular weight of 440.57 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile is sourced from PubChem (CID 170175943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).