1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C22H23ClFN3O4 — CID 90702892

IUPAC1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(C(=O)C=CN2CCN(Cc3ccc(F)cc3)C[C@H]2C)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H23ClFN3O4/c1-15-13-25(14-16-3-5-17(24)6-4-16)9-10-26(15)8-7-21(28)18-11-22(31-2)19(23)12-20(18)27(29)30/h3-8,11-12,15H,9-10,13-14H2,1-2H3/t15-/m1/s1
InChIKeyDQKNXVHQUAORGB-OAHLLOKOSA-N
MW447.89 g/mol
LogP4.30
Rot. Bonds7

About 1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 90702892) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is 1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID90702892
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(C(=O)C=CN2CCN(Cc3ccc(F)cc3)C[C@H]2C)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H23ClFN3O4/c1-15-13-25(14-16-3-5-17(24)6-4-16)9-10-26(15)8-7-21(28)18-11-22(31-2)19(23)12-20(18)27(29)30/h3-8,11-12,15H,9-10,13-14H2,1-2H3/t15-/m1/s1
InChIKeyDQKNXVHQUAORGB-OAHLLOKOSA-N
XLogP4.30
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 91319827
(E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 68535151
(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
1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90809928
(E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol
CID 162033742
(E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 23653024
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide
CID 58683753
methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 10410466
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195930
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
CID 24563248
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 90702892) is 1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is COc1cc(C(=O)C=CN2CCN(Cc3ccc(F)cc3)C[C@H]2C)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is DQKNXVHQUAORGB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c1-15-13-25(14-16-3-5-17(24)6-4-16)9-10-26(15)8-7-21(28)18-11-22(31-2)19(23)12-20(18)27(29)30/h3-8,11-12,15H,9-10,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 447.89 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90702892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).