(E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C28H34ClFN4O2 — CID 68538082

About (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

(E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 68538082) has the molecular formula C28H34ClFN4O2 and a molecular weight of 513.06 g/mol. Its IUPAC name is (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 68538082
• Molecular Formula: C28H34ClFN4O2
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.24
• IUPAC Name: (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)CCN1/C=C/C(=O)c1ccc(Cl)cc1C(=O)N1CC[C@H](N(C)C)C1
• InChI: InChI=1S/C28H34ClFN4O2/c1-20-17-32(18-21-4-7-23(30)8-5-21)14-15-33(20)13-11-27(35)25-9-6-22(29)16-26(25)28(36)34-12-10-24(19-34)31(2)3/h4-9,11,13,16,20,24H,10,12,14-15,17-19H2,1-3H3/b13-11+/t20-,24+/m1/s1
• InChIKey: GZRQYASBNYPGTC-APWJOEFKSA-N
• XLogP: 4.16
• TPSA: 47.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 68538082) is (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1/C=C/C(=O)c1ccc(Cl)cc1C(=O)N1CC[C@H](N(C)C)C1.

What is the InChIKey of (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is GZRQYASBNYPGTC-APWJOEFKSA-N. The full InChI is InChI=1S/C28H34ClFN4O2/c1-20-17-32(18-21-4-7-23(30)8-5-21)14-15-33(20)13-11-27(35)25-9-6-22(29)16-26(25)28(36)34-12-10-24(19-34)31(2)3/h4-9,11,13,16,20,24H,10,12,14-15,17-19H2,1-3H3/b13-11+/t20-,24+/m1/s1.

What are the key properties of (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

(E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 513.06 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 68538082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).