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

C24H24ClF4N3O3 — CID 91436300

IUPACN-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC(F)(F)F)c(Cl)c1C=CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C24H24ClF4N3O3/c1-15-13-31(14-17-3-5-18(26)6-4-17)11-12-32(15)22(34)10-7-19-20(30-16(2)33)8-9-21(23(19)25)35-24(27,28)29/h3-10,15H,11-14H2,1-2H3,(H,30,33)/t15-/m1/s1
InChIKeyVFHCUPQLKLLLGJ-OAHLLOKOSA-N
MW513.92 g/mol
LogP5.08
Rot. Bonds6

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

N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 91436300) has the molecular formula C24H24ClF4N3O3 and a molecular weight of 513.92 g/mol. Its IUPAC name is N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
PubChem CID91436300
Molecular FormulaC24H24ClF4N3O3
Molecular Weight513.92 g/mol
Exact Mass513.14
IUPAC NameN-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC(F)(F)F)c(Cl)c1C=CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C24H24ClF4N3O3/c1-15-13-31(14-17-3-5-18(26)6-4-17)11-12-32(15)22(34)10-7-19-20(30-16(2)33)8-9-21(23(19)25)35-24(27,28)29/h3-10,15H,11-14H2,1-2H3,(H,30,33)/t15-/m1/s1
InChIKeyVFHCUPQLKLLLGJ-OAHLLOKOSA-N
XLogP5.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.92
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide (CID 91436300) is N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide is CC(=O)Nc1ccc(OC(F)(F)F)c(Cl)c1C=CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is VFHCUPQLKLLLGJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24ClF4N3O3/c1-15-13-31(14-17-3-5-18(26)6-4-17)11-12-32(15)22(34)10-7-19-20(30-16(2)33)8-9-21(23(19)25)35-24(27,28)29/h3-10,15H,11-14H2,1-2H3,(H,30,33)/t15-/m1/s1.
What are the key properties of N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?
N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 513.92 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 91436300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).