tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate

C26H26F4N2O3 — CID 58920793

IUPACtert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate
SMILESCOc1ccc(C(c2cc(F)cc(C(F)(F)F)c2)C(NC(=O)OC(C)(C)C)c2ccccc2)nc1
InChIInChI=1S/C26H26F4N2O3/c1-25(2,3)35-24(33)32-23(16-8-6-5-7-9-16)22(21-11-10-20(34-4)15-31-21)17-12-18(26(28,29)30)14-19(27)13-17/h5-15,22-23H,1-4H3,(H,32,33)
InChIKeyIUPPXIYFLHZSNI-UHFFFAOYSA-N
MW490.50 g/mol
LogP6.65
Rot. Bonds6

About tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate

tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate (PubChem CID 58920793) has the molecular formula C26H26F4N2O3 and a molecular weight of 490.50 g/mol. Its IUPAC name is tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate
PubChem CID58920793
Molecular FormulaC26H26F4N2O3
Molecular Weight490.50 g/mol
Exact Mass490.19
IUPAC Nametert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate
SMILESCOc1ccc(C(c2cc(F)cc(C(F)(F)F)c2)C(NC(=O)OC(C)(C)C)c2ccccc2)nc1
InChIInChI=1S/C26H26F4N2O3/c1-25(2,3)35-24(33)32-23(16-8-6-5-7-9-16)22(21-11-10-20(34-4)15-31-21)17-12-18(26(28,29)30)14-19(27)13-17/h5-15,22-23H,1-4H3,(H,32,33)
InChIKeyIUPPXIYFLHZSNI-UHFFFAOYSA-N
XLogP6.65
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate (CID 58920793) is tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate is COc1ccc(C(c2cc(F)cc(C(F)(F)F)c2)C(NC(=O)OC(C)(C)C)c2ccccc2)nc1.
What is the InChIKey of tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate?
The InChIKey is IUPPXIYFLHZSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N2O3/c1-25(2,3)35-24(33)32-23(16-8-6-5-7-9-16)22(21-11-10-20(34-4)15-31-21)17-12-18(26(28,29)30)14-19(27)13-17/h5-15,22-23H,1-4H3,(H,32,33).
What are the key properties of tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate?
tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate has a molecular weight of 490.50 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxy-2-pyridinyl)-1-phenylethyl]carbamate is sourced from PubChem (CID 58920793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).