N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide

C24H25F4N3O4S — CID 137432487

IUPACN-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide
SMILESC=Cc1cc(C(=O)NS(=O)(=O)C2CC2)c(F)cc1CN1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H25F4N3O4S/c1-2-16-13-21(23(32)29-36(33,34)20-7-8-20)22(25)14-17(16)15-30-9-11-31(12-10-30)18-3-5-19(6-4-18)35-24(26,27)28/h2-6,13-14,20H,1,7-12,15H2,(H,29,32)
InChIKeyRPHHHRFXMCIWSB-UHFFFAOYSA-N
MW527.54 g/mol
LogP3.91
Rot. Bonds8

About N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide

N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide (PubChem CID 137432487) has the molecular formula C24H25F4N3O4S and a molecular weight of 527.54 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide
PubChem CID137432487
Molecular FormulaC24H25F4N3O4S
Molecular Weight527.54 g/mol
Exact Mass527.15
IUPAC NameN-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide
SMILESC=Cc1cc(C(=O)NS(=O)(=O)C2CC2)c(F)cc1CN1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H25F4N3O4S/c1-2-16-13-21(23(32)29-36(33,34)20-7-8-20)22(25)14-17(16)15-30-9-11-31(12-10-30)18-3-5-19(6-4-18)35-24(26,27)28/h2-6,13-14,20H,1,7-12,15H2,(H,29,32)
InChIKeyRPHHHRFXMCIWSB-UHFFFAOYSA-N
XLogP3.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide (CID 137432487) is N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide is C=Cc1cc(C(=O)NS(=O)(=O)C2CC2)c(F)cc1CN1CCN(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is RPHHHRFXMCIWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O4S/c1-2-16-13-21(23(32)29-36(33,34)20-7-8-20)22(25)14-17(16)15-30-9-11-31(12-10-30)18-3-5-19(6-4-18)35-24(26,27)28/h2-6,13-14,20H,1,7-12,15H2,(H,29,32).
What are the key properties of N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide?
N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 527.54 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 137432487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).