N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide

C17H17F3N2O — CID 42759947

IUPACN-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide
SMILESC=CCN(Cc1cccn1C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O/c1-3-10-22(12-15-5-4-11-21(15)2)16(23)13-6-8-14(9-7-13)17(18,19)20/h3-9,11H,1,10,12H2,2H3
InChIKeyOPXJMXKAVPOFNQ-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.87
Rot. Bonds5

About N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide

N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide (PubChem CID 42759947) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide
PubChem CID42759947
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide
SMILESC=CCN(Cc1cccn1C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O/c1-3-10-22(12-15-5-4-11-21(15)2)16(23)13-6-8-14(9-7-13)17(18,19)20/h3-9,11H,1,10,12H2,2H3
InChIKeyOPXJMXKAVPOFNQ-UHFFFAOYSA-N
XLogP3.87
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42759910
N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 42760198
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide
CID 4006693
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42767385
3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide
CID 810067
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 42767413
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propyl-4-(trifluoromethyl)benzamide
CID 3552865
4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3537509
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 3283389
N-[(1-methylpyrrol-2-yl)methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 42759925
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4222101

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide (CID 42759947) is N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide is C=CCN(Cc1cccn1C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide?
The InChIKey is OPXJMXKAVPOFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-3-10-22(12-15-5-4-11-21(15)2)16(23)13-6-8-14(9-7-13)17(18,19)20/h3-9,11H,1,10,12H2,2H3.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide?
N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide has a molecular weight of 322.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42759947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).