N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide

C26H31ClFN3O4 — CID 10391414

IUPACN-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide
SMILESCOCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl
InChIInChI=1S/C26H31ClFN3O4/c1-18-16-30(17-20-4-7-22(28)8-5-20)10-11-31(18)26(33)9-6-21-14-25(35-13-12-34-3)23(27)15-24(21)29-19(2)32/h4-9,14-15,18H,10-13,16-17H2,1-3H3,(H,29,32)/b9-6+/t18-/m1/s1
InChIKeyNXDOYWAPTHPSBT-AHKGRUIUSA-N
MW504.00 g/mol
LogP4.21
Rot. Bonds9

About N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide

N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide (PubChem CID 10391414) has the molecular formula C26H31ClFN3O4 and a molecular weight of 504.00 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide
PubChem CID10391414
Molecular FormulaC26H31ClFN3O4
Molecular Weight504.00 g/mol
Exact Mass503.20
IUPAC NameN-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide
SMILESCOCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl
InChIInChI=1S/C26H31ClFN3O4/c1-18-16-30(17-20-4-7-22(28)8-5-20)10-11-31(18)26(33)9-6-21-14-25(35-13-12-34-3)23(27)15-24(21)29-19(2)32/h4-9,14-15,18H,10-13,16-17H2,1-3H3,(H,29,32)/b9-6+/t18-/m1/s1
InChIKeyNXDOYWAPTHPSBT-AHKGRUIUSA-N
XLogP4.21
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide (CID 10391414) is N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide is COCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl.
What is the InChIKey of N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide?
The InChIKey is NXDOYWAPTHPSBT-AHKGRUIUSA-N. The full InChI is InChI=1S/C26H31ClFN3O4/c1-18-16-30(17-20-4-7-22(28)8-5-20)10-11-31(18)26(33)9-6-21-14-25(35-13-12-34-3)23(27)15-24(21)29-19(2)32/h4-9,14-15,18H,10-13,16-17H2,1-3H3,(H,29,32)/b9-6+/t18-/m1/s1.
What are the key properties of N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide?
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide has a molecular weight of 504.00 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide is sourced from PubChem (CID 10391414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).