(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide

C27H27ClN4O2 — CID 71460843

IUPAC(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1C[C@H](C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIInChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-6-4-5-20(28)15-21)19-12-9-18(10-13-19)11-14-26(33)31-25-8-3-2-7-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b14-11+/t22-,23+/m1/s1
InChIKeyJWDILCWILLHYQF-ZNRZVBFGSA-N
MW474.99 g/mol
LogP4.86
Rot. Bonds6

About (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide

(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 71460843) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
PubChem CID71460843
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1C[C@H](C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIInChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-6-4-5-20(28)15-21)19-12-9-18(10-13-19)11-14-26(33)31-25-8-3-2-7-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b14-11+/t22-,23+/m1/s1
InChIKeyJWDILCWILLHYQF-ZNRZVBFGSA-N
XLogP4.86
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.86
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

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-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 75231279
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 75231073
(3S,4R)-4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]-2-fluorophenyl]-N-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 90738359
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide
CID 59454188
(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-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
CID 75230820
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 46896650
N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901
(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-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 59454265

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide (CID 71460843) is (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide is CN1C[C@H](C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1.
What is the InChIKey of (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide?
The InChIKey is JWDILCWILLHYQF-ZNRZVBFGSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-32-16-22(23(17-32)27(34)30-21-6-4-5-20(28)15-21)19-12-9-18(10-13-19)11-14-26(33)31-25-8-3-2-7-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b14-11+/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide?
(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 474.99 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 71460843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).