tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate

C36H50F6N4O6S2 — CID 160513840

IUPACtert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)CC1.CSc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C18H25F3N2O4S.C18H25F3N2O2S/c1-17(2,3)27-16(24)23-9-7-12(8-10-23)22-13-5-6-15(28(4,25)26)14(11-13)18(19,20)21;1-17(2,3)25-16(24)23-9-7-12(8-10-23)22-13-5-6-15(26-4)14(11-13)18(19,20)21/h5-6,11-12,22H,7-10H2,1-4H3;5-6,11-12,22H,7-10H2,1-4H3
InChIKeyQTJRLQAXMMEQJS-UHFFFAOYSA-N
MW812.94 g/mol
LogP9.16
Rot. Bonds6

About tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate

tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 160513840) has the molecular formula C36H50F6N4O6S2 and a molecular weight of 812.94 g/mol. Its IUPAC name is tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID160513840
Molecular FormulaC36H50F6N4O6S2
Molecular Weight812.94 g/mol
Exact Mass812.31
IUPAC Nametert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)CC1.CSc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C18H25F3N2O4S.C18H25F3N2O2S/c1-17(2,3)27-16(24)23-9-7-12(8-10-23)22-13-5-6-15(28(4,25)26)14(11-13)18(19,20)21;1-17(2,3)25-16(24)23-9-7-12(8-10-23)22-13-5-6-15(26-4)14(11-13)18(19,20)21/h5-6,11-12,22H,7-10H2,1-4H3;5-6,11-12,22H,7-10H2,1-4H3
InChIKeyQTJRLQAXMMEQJS-UHFFFAOYSA-N
XLogP9.16
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.94
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate 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

tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 4-(4-propan-2-yloxyanilino)piperidine-1-carboxylate
CID 54491063
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
CID 22100837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 160513840) is tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)CC1.CSc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is QTJRLQAXMMEQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4S.C18H25F3N2O2S/c1-17(2,3)27-16(24)23-9-7-12(8-10-23)22-13-5-6-15(28(4,25)26)14(11-13)18(19,20)21;1-17(2,3)25-16(24)23-9-7-12(8-10-23)22-13-5-6-15(26-4)14(11-13)18(19,20)21/h5-6,11-12,22H,7-10H2,1-4H3;5-6,11-12,22H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 812.94 g/mol, XLogP of 9.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 160513840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).