N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

C20H21ClF3N3O3S — CID 43922194

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C20H21ClF3N3O3S/c1-31(29,30)27-10-8-26(9-11-27)13-14-2-4-15(5-3-14)19(28)25-16-6-7-18(21)17(12-16)20(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28)
InChIKeyGUKLOZDANRSCTF-UHFFFAOYSA-N
MW475.92 g/mol
LogP3.69
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43922194) has the molecular formula C20H21ClF3N3O3S and a molecular weight of 475.92 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43922194
Molecular FormulaC20H21ClF3N3O3S
Molecular Weight475.92 g/mol
Exact Mass475.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C20H21ClF3N3O3S/c1-31(29,30)27-10-8-26(9-11-27)13-14-2-4-15(5-3-14)19(28)25-16-6-7-18(21)17(12-16)20(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28)
InChIKeyGUKLOZDANRSCTF-UHFFFAOYSA-N
XLogP3.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 43922202
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
N-(3-chloro-4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922033
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-naphthalen-2-ylbenzamide
CID 43919630
N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919548
N-(3-methylphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919041
4-(2-chlorophenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 141171867
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 38097965
ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate
CID 67372382
4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
CID 63572108
4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686570
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43922204

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43922194) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is CS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is GUKLOZDANRSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O3S/c1-31(29,30)27-10-8-26(9-11-27)13-14-2-4-15(5-3-14)19(28)25-16-6-7-18(21)17(12-16)20(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 475.92 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43922194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).