5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine

C21H22Cl2F4N2O3S — CID 145132116

IUPAC5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine
SMILESCOc1cc(F)c(C(=O)NSC)cc1Cl.FC(F)(F)Oc1ccc(N2CCCCC2)cc1Cl
InChIInChI=1S/C12H13ClF3NO.C9H9ClFNO2S/c13-10-8-9(17-6-2-1-3-7-17)4-5-11(10)18-12(14,15)16;1-14-8-4-7(11)5(3-6(8)10)9(13)12-15-2/h4-5,8H,1-3,6-7H2;3-4H,1-2H3,(H,12,13)
InChIKeyHYYLMCLVSDSVSC-UHFFFAOYSA-N
MW529.38 g/mol
LogP6.72
Rot. Bonds5

About 5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine

5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine (PubChem CID 145132116) has the molecular formula C21H22Cl2F4N2O3S and a molecular weight of 529.38 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine
PubChem CID145132116
Molecular FormulaC21H22Cl2F4N2O3S
Molecular Weight529.38 g/mol
Exact Mass528.07
IUPAC Name5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine
SMILESCOc1cc(F)c(C(=O)NSC)cc1Cl.FC(F)(F)Oc1ccc(N2CCCCC2)cc1Cl
InChIInChI=1S/C12H13ClF3NO.C9H9ClFNO2S/c13-10-8-9(17-6-2-1-3-7-17)4-5-11(10)18-12(14,15)16;1-14-8-4-7(11)5(3-6(8)10)9(13)12-15-2/h4-5,8H,1-3,6-7H2;3-4H,1-2H3,(H,12,13)
InChIKeyHYYLMCLVSDSVSC-UHFFFAOYSA-N
XLogP6.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.38
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 123919378
4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide
CID 145132073
4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485862
[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 113077108
N-(2-methoxy-5-piperidin-1-ylphenyl)cyclobutanecarboxamide
CID 110426214
2-(4-chlorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylphenyl)acetamide
CID 110362005
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110651208
N-(2-fluoro-5-pyrrolidin-1-ylphenyl)-3,4-dimethoxybenzamide
CID 110361803
1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 168512080
5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145132004
3,5-dimethoxy-N-(2-methoxy-5-piperidin-1-ylphenyl)benzamide
CID 110359680
5-chloro-2-methoxy-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzamide
CID 16890087

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine?
The IUPAC name of 5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine (CID 145132116) is 5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine.
What is the SMILES notation for 5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine?
The canonical SMILES for 5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine is COc1cc(F)c(C(=O)NSC)cc1Cl.FC(F)(F)Oc1ccc(N2CCCCC2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine?
The InChIKey is HYYLMCLVSDSVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO.C9H9ClFNO2S/c13-10-8-9(17-6-2-1-3-7-17)4-5-11(10)18-12(14,15)16;1-14-8-4-7(11)5(3-6(8)10)9(13)12-15-2/h4-5,8H,1-3,6-7H2;3-4H,1-2H3,(H,12,13).
What are the key properties of 5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine?
5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine has a molecular weight of 529.38 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine is sourced from PubChem (CID 145132116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).