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

C18H25F3N2O4S — CID 58576133

IUPACtert-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
InChIInChI=1S/C18H25F3N2O4S/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/h5-6,11-12,22H,7-10H2,1-4H3
InChIKeyDUXXOVLRIVKCAS-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.92
Rot. Bonds3

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

tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 58576133) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID58576133
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Nametert-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
InChIInChI=1S/C18H25F3N2O4S/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/h5-6,11-12,22H,7-10H2,1-4H3
InChIKeyDUXXOVLRIVKCAS-UHFFFAOYSA-N
XLogP3.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 58576133) is tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is DUXXOVLRIVKCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/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/h5-6,11-12,22H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 422.47 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 58576133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).