(6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid

C21H14F3N3O4 — CID 146291227

IUPAC(6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid
SMILESO=C(O)N(Cc1nc2ccc(Oc3ccccc3)cc2o1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O4/c22-21(23,24)18-10-13(8-9-25-18)27(20(28)29)12-19-26-16-7-6-15(11-17(16)31-19)30-14-4-2-1-3-5-14/h1-11H,12H2,(H,28,29)
InChIKeyJUQNZFXHMNYNNX-UHFFFAOYSA-N
MW429.35 g/mol
LogP5.72
Rot. Bonds5

About (6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid

(6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid (PubChem CID 146291227) has the molecular formula C21H14F3N3O4 and a molecular weight of 429.35 g/mol. Its IUPAC name is (6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid.

Molecular Properties

Compound Name(6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid
PubChem CID146291227
Molecular FormulaC21H14F3N3O4
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC Name(6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid
SMILESO=C(O)N(Cc1nc2ccc(Oc3ccccc3)cc2o1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O4/c22-21(23,24)18-10-13(8-9-25-18)27(20(28)29)12-19-26-16-7-6-15(11-17(16)31-19)30-14-4-2-1-3-5-14/h1-11H,12H2,(H,28,29)
InChIKeyJUQNZFXHMNYNNX-UHFFFAOYSA-N
XLogP5.72
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-phenoxy-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-1,3-benzoxazole
CID 146291255
1-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethanone
CID 175454937
[2-(phenoxymethyl)-1,3-benzoxazol-6-yl]methanol
CID 82357792
[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate
CID 142715991
6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole-2-carboxamide
CID 177252901
4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]benzaldehyde
CID 156704518
[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate
CID 142715984
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole
CID 151628459
2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-1,3-thiazole
CID 177379297
butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate
CID 153387781
4-[[2-(benzylamino)-1,3-benzoxazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;methanol
CID 143564411
2-chloro-6-(2,2,2-trifluoroethoxy)-1,3-benzoxazole
CID 155083784

Frequently Asked Questions

What is the IUPAC name of (6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid?
The IUPAC name of (6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid (CID 146291227) is (6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid.
What is the SMILES notation for (6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid?
The canonical SMILES for (6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid is O=C(O)N(Cc1nc2ccc(Oc3ccccc3)cc2o1)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of (6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid?
The InChIKey is JUQNZFXHMNYNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O4/c22-21(23,24)18-10-13(8-9-25-18)27(20(28)29)12-19-26-16-7-6-15(11-17(16)31-19)30-14-4-2-1-3-5-14/h1-11H,12H2,(H,28,29).
What are the key properties of (6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid?
(6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid has a molecular weight of 429.35 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid is sourced from PubChem (CID 146291227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).