4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile

C29H33F2N3 — CID 170175855

IUPAC4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile
SMILESC=C(Nc1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2F)CC1)/C(C)=C(/C=C\C)CC
InChIInChI=1S/C29H33F2N3/c1-5-7-24(6-2)20(3)21(4)33-28-17-23(19-32)8-11-29(28)34-14-12-22(13-15-34)16-25-9-10-26(30)18-27(25)31/h5,7-11,17-18,22,33H,4,6,12-16H2,1-3H3/b7-5-,24-20+
InChIKeyHLGHLBXWFCREKM-MVCUUBHESA-N
MW461.60 g/mol
LogP7.52
Rot. Bonds8

About 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile

4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile (PubChem CID 170175855) has the molecular formula C29H33F2N3 and a molecular weight of 461.60 g/mol. Its IUPAC name is 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile
PubChem CID170175855
Molecular FormulaC29H33F2N3
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile
SMILESC=C(Nc1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2F)CC1)/C(C)=C(/C=C\C)CC
InChIInChI=1S/C29H33F2N3/c1-5-7-24(6-2)20(3)21(4)33-28-17-23(19-32)8-11-29(28)34-14-12-22(13-15-34)16-25-9-10-26(30)18-27(25)31/h5,7-11,17-18,22,33H,4,6,12-16H2,1-3H3/b7-5-,24-20+
InChIKeyHLGHLBXWFCREKM-MVCUUBHESA-N
XLogP7.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile with MolForge

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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-(2-ethylphenyl)benzonitrile
CID 170175792
3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
CID 170175996
4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile
CID 170175943
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-difluoro-2-methoxybenzamide
CID 151568344
3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
CID 90038871
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide
CID 150407559
4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133457838
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methylpyridin-3-amine
CID 170175766
N-[[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060090
3,5-dichloro-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxybenzamide
CID 150558628
1-[2-(3-ethylpyrrolidin-1-yl)-5-fluorophenyl]-N-methylmethanamine
CID 113418178

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile?
The IUPAC name of 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) is 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile is C=C(Nc1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2F)CC1)/C(C)=C(/C=C\C)CC.
What is the InChIKey of 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile?
The InChIKey is HLGHLBXWFCREKM-MVCUUBHESA-N. The full InChI is InChI=1S/C29H33F2N3/c1-5-7-24(6-2)20(3)21(4)33-28-17-23(19-32)8-11-29(28)34-14-12-22(13-15-34)16-25-9-10-26(30)18-27(25)31/h5,7-11,17-18,22,33H,4,6,12-16H2,1-3H3/b7-5-,24-20+.
What are the key properties of 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile?
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile has a molecular weight of 461.60 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile is sourced from PubChem (CID 170175855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).