tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate

C16H17F3N2O2S — CID 147965871

IUPACtert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(-c2ccnc(C(F)(F)F)c2)cs1
InChIInChI=1S/C16H17F3N2O2S/c1-15(2,3)23-14(22)21(4)13-8-11(9-24-13)10-5-6-20-12(7-10)16(17,18)19/h5-9H,1-4H3
InChIKeyIQJUZWYWPIJBRG-UHFFFAOYSA-N
MW358.39 g/mol
LogP5.20
Rot. Bonds2

About tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate

tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate (PubChem CID 147965871) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate
PubChem CID147965871
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Nametert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(-c2ccnc(C(F)(F)F)c2)cs1
InChIInChI=1S/C16H17F3N2O2S/c1-15(2,3)23-14(22)21(4)13-8-11(9-24-13)10-5-6-20-12(7-10)16(17,18)19/h5-9H,1-4H3
InChIKeyIQJUZWYWPIJBRG-UHFFFAOYSA-N
XLogP5.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate (CID 147965871) is tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate is CN(C(=O)OC(C)(C)C)c1cc(-c2ccnc(C(F)(F)F)c2)cs1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate?
The InChIKey is IQJUZWYWPIJBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c1-15(2,3)23-14(22)21(4)13-8-11(9-24-13)10-5-6-20-12(7-10)16(17,18)19/h5-9H,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate?
tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate has a molecular weight of 358.39 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[2-(trifluoromethyl)-4-pyridinyl]thiophen-2-yl]carbamate is sourced from PubChem (CID 147965871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).