N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide

C22H29FN2O — CID 123218133

IUPACN-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide
SMILESC=C(C=C(C=CC)n1ccc(C(=O)NCC(F)(C=CC)C(=C)C)c1)CC
InChIInChI=1S/C22H29FN2O/c1-7-10-20(14-18(6)9-3)25-13-11-19(15-25)21(26)24-16-22(23,12-8-2)17(4)5/h7-8,10-15H,4,6,9,16H2,1-3,5H3,(H,24,26)
InChIKeyBDBNNCRAZFPNQO-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.46
Rot. Bonds9

About N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide

N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide (PubChem CID 123218133) has the molecular formula C22H29FN2O and a molecular weight of 356.49 g/mol. Its IUPAC name is N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide
PubChem CID123218133
Molecular FormulaC22H29FN2O
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC NameN-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide
SMILESC=C(C=C(C=CC)n1ccc(C(=O)NCC(F)(C=CC)C(=C)C)c1)CC
InChIInChI=1S/C22H29FN2O/c1-7-10-20(14-18(6)9-3)25-13-11-19(15-25)21(26)24-16-22(23,12-8-2)17(4)5/h7-8,10-15H,4,6,9,16H2,1-3,5H3,(H,24,26)
InChIKeyBDBNNCRAZFPNQO-UHFFFAOYSA-N
XLogP5.46
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1H-pyrrole-3-carboxamide
CID 23057984
1-tert-butyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1H-pyrrole-3-carboxamide
CID 70730026
1-methyl-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
CID 13090144
1-(Trifluoromethyl)pyrrole-3-carboxamide
CID 17998073
4-(difluoromethyl)-N,1-dimethylpyrrole-3-carboxamide
CID 60084262
N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide
CID 127008680
N-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-methylpyrrole-3-carboxamide
CID 140457084
N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
CID 141429409
1-methyl-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxamide
CID 145848262
1-(2,2-Difluoroethyl)pyrrole-3-carboxamide
CID 154245523
1-(2-Fluoroethyl)pyrrole-3-carboxamide
CID 154347039
1-(2,2,2-Trifluoroethyl)pyrrole-3-carboxamide
CID 154460107

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide?
The IUPAC name of N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide (CID 123218133) is N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide is C=C(C=C(C=CC)n1ccc(C(=O)NCC(F)(C=CC)C(=C)C)c1)CC.
What is the InChIKey of N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide?
The InChIKey is BDBNNCRAZFPNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O/c1-7-10-20(14-18(6)9-3)25-13-11-19(15-25)21(26)24-16-22(23,12-8-2)17(4)5/h7-8,10-15H,4,6,9,16H2,1-3,5H3,(H,24,26).
What are the key properties of N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide?
N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 123218133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).