5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid

C26H27Cl2F4N3O7S2 — CID 118110586

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26Cl2FN3O5S2.C2HF3O2/c25-17-10-18(26)12-20(11-17)37(34,35)30-7-5-29(6-8-30)14-16-9-23(27)22(13-21(16)15-1-2-15)24(31)28-36(32,33)19-3-4-19;3-2(4,5)1(6)7/h9-13,15,19H,1-8,14H2,(H,28,31);(H,6,7)
InChIKeyLUBVDFDVISJJPI-UHFFFAOYSA-N
MW704.55 g/mol
LogP4.37
Rot. Bonds8

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 118110586) has the molecular formula C26H27Cl2F4N3O7S2 and a molecular weight of 704.55 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID118110586
Molecular FormulaC26H27Cl2F4N3O7S2
Molecular Weight704.55 g/mol
Exact Mass703.06
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26Cl2FN3O5S2.C2HF3O2/c25-17-10-18(26)12-20(11-17)37(34,35)30-7-5-29(6-8-30)14-16-9-23(27)22(13-21(16)15-1-2-15)24(31)28-36(32,33)19-3-4-19;3-2(4,5)1(6)7/h9-13,15,19H,1-8,14H2,(H,28,31);(H,6,7)
InChIKeyLUBVDFDVISJJPI-UHFFFAOYSA-N
XLogP4.37
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2-fluorobenzamide
CID 137432454
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
CID 158836800
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
CID 118359733
4-[[4-[(5-bromo-3-chloro-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118120201
N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 174983251
acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 162329191
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 91799678
5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 137432431
5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110846
N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 137432458

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 118110586) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LUBVDFDVISJJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN3O5S2.C2HF3O2/c25-17-10-18(26)12-20(11-17)37(34,35)30-7-5-29(6-8-30)14-16-9-23(27)22(13-21(16)15-1-2-15)24(31)28-36(32,33)19-3-4-19;3-2(4,5)1(6)7/h9-13,15,19H,1-8,14H2,(H,28,31);(H,6,7).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 704.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118110586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).