4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide

C27H29FN4O — CID 91109500

IUPAC4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)Nc2ccccc2)C(c2ccc(C=CCNc3ccccc3N)cc2F)C1
InChIInChI=1S/C27H29FN4O/c1-32-17-22(23(18-32)27(33)31-20-9-3-2-4-10-20)21-14-13-19(16-24(21)28)8-7-15-30-26-12-6-5-11-25(26)29/h2-14,16,22-23,30H,15,17-18,29H2,1H3,(H,31,33)
InChIKeyGFEJRYUCNOGYBQ-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.82
Rot. Bonds7

About 4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide

4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide (PubChem CID 91109500) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide
PubChem CID91109500
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)Nc2ccccc2)C(c2ccc(C=CCNc3ccccc3N)cc2F)C1
InChIInChI=1S/C27H29FN4O/c1-32-17-22(23(18-32)27(33)31-20-9-3-2-4-10-20)21-14-13-19(16-24(21)28)8-7-15-30-26-12-6-5-11-25(26)29/h2-14,16,22-23,30H,15,17-18,29H2,1H3,(H,31,33)
InChIKeyGFEJRYUCNOGYBQ-UHFFFAOYSA-N
XLogP4.82
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]-2-fluorophenyl]-N-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 90738359
(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 71460843
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 46897702
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 75231073
(3R,4R)-1-methyl-N,4-diphenylpyrrolidine-3-carboxamide
CID 100894597
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 75231279
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide
CID 59454188
2-N-[(E)-3-phenylprop-2-enyl]benzene-1,2-diamine
CID 6508892
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 46896650
(3R,4S)-4-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675442
(3S,4R)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 59454157
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 46896747

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of 4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide (CID 91109500) is 4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for 4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for 4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide is CN1CC(C(=O)Nc2ccccc2)C(c2ccc(C=CCNc3ccccc3N)cc2F)C1.
What is the InChIKey of 4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is GFEJRYUCNOGYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-32-17-22(23(18-32)27(33)31-20-9-3-2-4-10-20)21-14-13-19(16-24(21)28)8-7-15-30-26-12-6-5-11-25(26)29/h2-14,16,22-23,30H,15,17-18,29H2,1H3,(H,31,33).
What are the key properties of 4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide?
4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-aminoanilino)prop-1-enyl]-2-fluorophenyl]-1-methyl-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 91109500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).