(3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile

C31H36FN5O — CID 142349280

IUPAC(3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(\C(=C)C#N)N1CCN(Cc2cc(C(=O)C3CCN(c4ccc(F)cn4)CC3)c(C)cc2C)CC1
InChIInChI=1S/C31H36FN5O/c1-5-6-29(24(4)19-33)36-15-13-35(14-16-36)21-26-18-28(23(3)17-22(26)2)31(38)25-9-11-37(12-10-25)30-8-7-27(32)20-34-30/h5-8,17-18,20,25H,1,4,9-16,21H2,2-3H3/b29-6+
InChIKeyAZIVLYFDPFVXKG-FMSSBYAVSA-N
MW513.66 g/mol
LogP5.20
Rot. Bonds8

About (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile

(3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile (PubChem CID 142349280) has the molecular formula C31H36FN5O and a molecular weight of 513.66 g/mol. Its IUPAC name is (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile
PubChem CID142349280
Molecular FormulaC31H36FN5O
Molecular Weight513.66 g/mol
Exact Mass513.29
IUPAC Name(3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(\C(=C)C#N)N1CCN(Cc2cc(C(=O)C3CCN(c4ccc(F)cn4)CC3)c(C)cc2C)CC1
InChIInChI=1S/C31H36FN5O/c1-5-6-29(24(4)19-33)36-15-13-35(14-16-36)21-26-18-28(23(3)17-22(26)2)31(38)25-9-11-37(12-10-25)30-8-7-27(32)20-34-30/h5-8,17-18,20,25H,1,4,9-16,21H2,2-3H3/b29-6+
InChIKeyAZIVLYFDPFVXKG-FMSSBYAVSA-N
XLogP5.20
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile with MolForge

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Related Compounds

[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone
CID 159353323
2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349029
(3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile
CID 142349600
2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134513968
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
CID 55687589
[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(4-methylidenecyclohexyl)methanone
CID 136559926
N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide
CID 126712054
ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
CID 142349168
[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 134514041
2-[4-(bromomethyl)piperidin-1-yl]-5-fluoropyridine
CID 80668710
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane
CID 142349195

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile (CID 142349280) is (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile is C=C/C=C(\C(=C)C#N)N1CCN(Cc2cc(C(=O)C3CCN(c4ccc(F)cn4)CC3)c(C)cc2C)CC1.
What is the InChIKey of (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is AZIVLYFDPFVXKG-FMSSBYAVSA-N. The full InChI is InChI=1S/C31H36FN5O/c1-5-6-29(24(4)19-33)36-15-13-35(14-16-36)21-26-18-28(23(3)17-22(26)2)31(38)25-9-11-37(12-10-25)30-8-7-27(32)20-34-30/h5-8,17-18,20,25H,1,4,9-16,21H2,2-3H3/b29-6+.
What are the key properties of (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile?
(3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 513.66 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 142349280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).