N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide

C29H27FN2O — CID 3428555

IUPACN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27FN2O/c1-2-18-32(22-27-17-10-19-31(27)21-23-11-9-16-26(30)20-23)29(33)28(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h2-17,19-20,28H,1,18,21-22H2
InChIKeyOIELAKSCSXVCST-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.02
Rot. Bonds9

About N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide

N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide (PubChem CID 3428555) has the molecular formula C29H27FN2O and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide
PubChem CID3428555
Molecular FormulaC29H27FN2O
Molecular Weight438.55 g/mol
Exact Mass438.21
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27FN2O/c1-2-18-32(22-27-17-10-19-31(27)21-23-11-9-16-26(30)20-23)29(33)28(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h2-17,19-20,28H,1,18,21-22H2
InChIKeyOIELAKSCSXVCST-UHFFFAOYSA-N
XLogP6.02
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.02
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-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-prop-2-enylpropanamide
CID 810411
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 4527418
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide
CID 3442651
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 5123354
(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide
CID 7356708
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 3359020
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide
CID 3641435
2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide
CID 42663140
(2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide
CID 7351370
N-benzyl-2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3322916
N-[(1-methylpyrrol-2-yl)methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 42759925
N-[(1-benzylpyrrol-2-yl)methyl]-2-fluoro-N-prop-2-enylbenzamide
CID 810272

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide (CID 3428555) is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide is C=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide?
The InChIKey is OIELAKSCSXVCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O/c1-2-18-32(22-27-17-10-19-31(27)21-23-11-9-16-26(30)20-23)29(33)28(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h2-17,19-20,28H,1,18,21-22H2.
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide?
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide has a molecular weight of 438.55 g/mol, XLogP of 6.02, 9 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]-2,2-diphenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 3428555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).