4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C34H31F3N4O2 — CID 59454265

IUPAC4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(C2CN(Cc3ccccc3)CC2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H31F3N4O2/c35-34(36,37)26-15-17-27(18-16-26)39-33(43)29-22-41(20-24-6-2-1-3-7-24)21-28(29)25-13-10-23(11-14-25)12-19-32(42)40-31-9-5-4-8-30(31)38/h1-19,28-29H,20-22,38H2,(H,39,43)(H,40,42)/b19-12+
InChIKeyCZRQEUZQFNOZNK-XDHOZWIPSA-N
MW584.64 g/mol
LogP6.79
Rot. Bonds8

About 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 59454265) has the molecular formula C34H31F3N4O2 and a molecular weight of 584.64 g/mol. Its IUPAC name is 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID59454265
Molecular FormulaC34H31F3N4O2
Molecular Weight584.64 g/mol
Exact Mass584.24
IUPAC Name4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(C2CN(Cc3ccccc3)CC2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H31F3N4O2/c35-34(36,37)26-15-17-27(18-16-26)39-33(43)29-22-41(20-24-6-2-1-3-7-24)21-28(29)25-13-10-23(11-14-25)12-19-32(42)40-31-9-5-4-8-30(31)38/h1-19,28-29H,20-22,38H2,(H,39,43)(H,40,42)/b19-12+
InChIKeyCZRQEUZQFNOZNK-XDHOZWIPSA-N
XLogP6.79
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 46896650
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 75231073
(4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 70223462
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
CID 75230820
(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 71460843
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-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 46897702
N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 68508278
(3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 91256470
(3R)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 91327102

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 59454265) is 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Nc1ccccc1NC(=O)/C=C/c1ccc(C2CN(Cc3ccccc3)CC2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is CZRQEUZQFNOZNK-XDHOZWIPSA-N. The full InChI is InChI=1S/C34H31F3N4O2/c35-34(36,37)26-15-17-27(18-16-26)39-33(43)29-22-41(20-24-6-2-1-3-7-24)21-28(29)25-13-10-23(11-14-25)12-19-32(42)40-31-9-5-4-8-30(31)38/h1-19,28-29H,20-22,38H2,(H,39,43)(H,40,42)/b19-12+.
What are the key properties of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 6.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 59454265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).