4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide

C22H24ClF4N3O4S — CID 122485888

IUPAC4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1CN1CCN(c2ccc(OC(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C22H24ClF4N3O4S/c1-3-14-10-17(21(31)28-35(2,32)33)19(24)11-15(14)13-29-6-8-30(9-7-29)16-4-5-20(18(23)12-16)34-22(25,26)27/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,28,31)
InChIKeyCNBVPRPAJPWGDA-UHFFFAOYSA-N
MW537.96 g/mol
LogP3.95
Rot. Bonds7

About 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide

4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 122485888) has the molecular formula C22H24ClF4N3O4S and a molecular weight of 537.96 g/mol. Its IUPAC name is 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID122485888
Molecular FormulaC22H24ClF4N3O4S
Molecular Weight537.96 g/mol
Exact Mass537.11
IUPAC Name4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1CN1CCN(c2ccc(OC(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C22H24ClF4N3O4S/c1-3-14-10-17(21(31)28-35(2,32)33)19(24)11-15(14)13-29-6-8-30(9-7-29)16-4-5-20(18(23)12-16)34-22(25,26)27/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,28,31)
InChIKeyCNBVPRPAJPWGDA-UHFFFAOYSA-N
XLogP3.95
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide
CID 122485944
N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 137432458
4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485862
2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide
CID 155174188
5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide
CID 155174104
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2-fluorobenzamide
CID 137432454
5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine
CID 145132116
N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide
CID 137432487
5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide
CID 145131842
1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 123919378
4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide
CID 71610529
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide (CID 122485888) is 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide is CCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1CN1CCN(c2ccc(OC(F)(F)F)c(Cl)c2)CC1.
What is the InChIKey of 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is CNBVPRPAJPWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF4N3O4S/c1-3-14-10-17(21(31)28-35(2,32)33)19(24)11-15(14)13-29-6-8-30(9-7-29)16-4-5-20(18(23)12-16)34-22(25,26)27/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,28,31).
What are the key properties of 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 537.96 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 122485888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).