(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide

C17H20F2N2O — CID 51093935

IUPAC(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H20F2N2O/c1-2-3-4-5-17(22)20-11-13-8-9-21(12-13)14-6-7-15(18)16(19)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,22)/b3-2+,5-4+
InChIKeyTWTSBODZSOIZCH-MQQKCMAXSA-N
MW306.36 g/mol
LogP3.04
Rot. Bonds5

About (2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide

(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide (PubChem CID 51093935) has the molecular formula C17H20F2N2O and a molecular weight of 306.36 g/mol. Its IUPAC name is (2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
PubChem CID51093935
Molecular FormulaC17H20F2N2O
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H20F2N2O/c1-2-3-4-5-17(22)20-11-13-8-9-21(12-13)14-6-7-15(18)16(19)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,22)/b3-2+,5-4+
InChIKeyTWTSBODZSOIZCH-MQQKCMAXSA-N
XLogP3.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide
CID 94812888
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 86849174
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 124839917
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboxamide
CID 60591263
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 52511719

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide (CID 51093935) is (2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide is C/C=C/C=C/C(=O)NCC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of (2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide?
The InChIKey is TWTSBODZSOIZCH-MQQKCMAXSA-N. The full InChI is InChI=1S/C17H20F2N2O/c1-2-3-4-5-17(22)20-11-13-8-9-21(12-13)14-6-7-15(18)16(19)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,22)/b3-2+,5-4+.
What are the key properties of (2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide?
(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide has a molecular weight of 306.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide is sourced from PubChem (CID 51093935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).