4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide

C22H14ClF6NO4S — CID 87765289

IUPAC4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C22H14ClF6NO4S/c23-18-9-6-14(10-19(18)34-22(27,28)29)20(31)30-12-13-4-7-16(8-5-13)35(32,33)17-3-1-2-15(11-17)21(24,25)26/h1-11H,12H2,(H,30,31)
InChIKeyGKGFCWUTXNWMJF-UHFFFAOYSA-N
MW537.87 g/mol
LogP6.02
Rot. Bonds6

About 4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide

4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide (PubChem CID 87765289) has the molecular formula C22H14ClF6NO4S and a molecular weight of 537.87 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide
PubChem CID87765289
Molecular FormulaC22H14ClF6NO4S
Molecular Weight537.87 g/mol
Exact Mass537.02
IUPAC Name4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C22H14ClF6NO4S/c23-18-9-6-14(10-19(18)34-22(27,28)29)20(31)30-12-13-4-7-16(8-5-13)35(32,33)17-3-1-2-15(11-17)21(24,25)26/h1-11H,12H2,(H,30,31)
InChIKeyGKGFCWUTXNWMJF-UHFFFAOYSA-N
XLogP6.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
CID 90100356
4-chloro-N-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]-3-(trifluoromethoxy)benzamide
CID 88932904
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 17447617
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335
6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 71727804
N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide
CID 155109654
4-chloro-3-(dimethylsulfamoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052704
[3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid
CID 146198661
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
4-chloro-3-(diethylsulfamoyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24584146

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide?
The IUPAC name of 4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide (CID 87765289) is 4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide.
What is the SMILES notation for 4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide?
The canonical SMILES for 4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide?
The InChIKey is GKGFCWUTXNWMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF6NO4S/c23-18-9-6-14(10-19(18)34-22(27,28)29)20(31)30-12-13-4-7-16(8-5-13)35(32,33)17-3-1-2-15(11-17)21(24,25)26/h1-11H,12H2,(H,30,31).
What are the key properties of 4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide?
4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide has a molecular weight of 537.87 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide is sourced from PubChem (CID 87765289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).