N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

C25H27FN2O — CID 4660975

IUPACN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
SMILESCC(C)CN(Cc1cccn1Cc1cccc(F)c1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C25H27FN2O/c1-20(2)17-28(25(29)14-13-21-8-4-3-5-9-21)19-24-12-7-15-27(24)18-22-10-6-11-23(26)16-22/h3-16,20H,17-19H2,1-2H3
InChIKeyCRLIRNRFGSRMSU-UHFFFAOYSA-N
MW390.50 g/mol
LogP5.37
Rot. Bonds8

About N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (PubChem CID 4660975) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
PubChem CID4660975
Molecular FormulaC25H27FN2O
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
SMILESCC(C)CN(Cc1cccn1Cc1cccc(F)c1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C25H27FN2O/c1-20(2)17-28(25(29)14-13-21-8-4-3-5-9-21)19-24-12-7-15-27(24)18-22-10-6-11-23(26)16-22/h3-16,20H,17-19H2,1-2H3
InChIKeyCRLIRNRFGSRMSU-UHFFFAOYSA-N
XLogP5.37
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 5123354
(E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide
CID 6077373
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 3267120
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea
CID 4315921
N-benzyl-2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3322916
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 5233887
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
CID 3973608
3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 4242402
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-prop-2-enylpropanamide
CID 810411
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7337516
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylacetamide
CID 42764320
(E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide
CID 6272789

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (CID 4660975) is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is CC(C)CN(Cc1cccn1Cc1cccc(F)c1)C(=O)C=Cc1ccccc1.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?
The InChIKey is CRLIRNRFGSRMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O/c1-20(2)17-28(25(29)14-13-21-8-4-3-5-9-21)19-24-12-7-15-27(24)18-22-10-6-11-23(26)16-22/h3-16,20H,17-19H2,1-2H3.
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide has a molecular weight of 390.50 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 4660975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).