(Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide

C17H22F2N2O2 — CID 98479465

IUPAC(Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide
SMILESCOCCN1CC[C@H](CNC(=O)/C=C\c2c(F)cccc2F)C1
InChIInChI=1S/C17H22F2N2O2/c1-23-10-9-21-8-7-13(12-21)11-20-17(22)6-5-14-15(18)3-2-4-16(14)19/h2-6,13H,7-12H2,1H3,(H,20,22)/b6-5-/t13-/m1/s1
InChIKeyQNTNNMUHORFBAP-CFHLNLSMSA-N
MW324.37 g/mol
LogP2.06
Rot. Bonds7

About (Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide

(Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide (PubChem CID 98479465) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is (Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide
PubChem CID98479465
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide
SMILESCOCCN1CC[C@H](CNC(=O)/C=C\c2c(F)cccc2F)C1
InChIInChI=1S/C17H22F2N2O2/c1-23-10-9-21-8-7-13(12-21)11-20-17(22)6-5-14-15(18)3-2-4-16(14)19/h2-6,13H,7-12H2,1H3,(H,20,22)/b6-5-/t13-/m1/s1
InChIKeyQNTNNMUHORFBAP-CFHLNLSMSA-N
XLogP2.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 47888977
4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 95238744
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 95238690
2-fluoro-N-[[1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]methyl]benzamide
CID 131936819
3-(5-fluoro-2-methylphenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 126442048
N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 129369601
3-cyclobutyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]propanamide
CID 131900683
N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 91836659
5-hydroxy-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
CID 118782526
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
CID 95293738
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(2-phenylethyl)piperidine-1-carboxamide
CID 126449856
3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide
CID 119070143

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide (CID 98479465) is (Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide is COCCN1CC[C@H](CNC(=O)/C=C\c2c(F)cccc2F)C1.
What is the InChIKey of (Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
The InChIKey is QNTNNMUHORFBAP-CFHLNLSMSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-23-10-9-21-8-7-13(12-21)11-20-17(22)6-5-14-15(18)3-2-4-16(14)19/h2-6,13H,7-12H2,1H3,(H,20,22)/b6-5-/t13-/m1/s1.
What are the key properties of (Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
(Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide has a molecular weight of 324.37 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 98479465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).