tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid

C19H21F3N2O3 — CID 67033692

IUPACtert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCOc1cccc(C(c2cccc(C(F)(F)F)c2)N(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C19H21F3N2O3/c1-18(2,3)24(17(25)26)16(14-9-6-10-15(23-14)27-4)12-7-5-8-13(11-12)19(20,21)22/h5-11,16H,1-4H3,(H,25,26)
InChIKeyHYKDKSZSKNMYBF-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid

tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 67033692) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid
PubChem CID67033692
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Nametert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCOc1cccc(C(c2cccc(C(F)(F)F)c2)N(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C19H21F3N2O3/c1-18(2,3)24(17(25)26)16(14-9-6-10-15(23-14)27-4)12-7-5-8-13(11-12)19(20,21)22/h5-11,16H,1-4H3,(H,25,26)
InChIKeyHYKDKSZSKNMYBF-UHFFFAOYSA-N
XLogP4.98
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 67033692) is tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid is COc1cccc(C(c2cccc(C(F)(F)F)c2)N(C(=O)O)C(C)(C)C)n1.
What is the InChIKey of tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid?
The InChIKey is HYKDKSZSKNMYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3/c1-18(2,3)24(17(25)26)16(14-9-6-10-15(23-14)27-4)12-7-5-8-13(11-12)19(20,21)22/h5-11,16H,1-4H3,(H,25,26).
What are the key properties of tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid?
tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 382.38 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(6-methoxy-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 67033692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).