2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid

C18H17F3N2O5 — CID 120549355

IUPAC2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid
SMILESCc1cc(C(=O)Nc2ccc(OCC(F)(F)F)nc2)cc(C)c1OCC(=O)O
InChIInChI=1S/C18H17F3N2O5/c1-10-5-12(6-11(2)16(10)27-8-15(24)25)17(26)23-13-3-4-14(22-7-13)28-9-18(19,20)21/h3-7H,8-9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyHENXGAZZHPAUHN-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.36
Rot. Bonds7

About 2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid

2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid (PubChem CID 120549355) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid
PubChem CID120549355
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid
SMILESCc1cc(C(=O)Nc2ccc(OCC(F)(F)F)nc2)cc(C)c1OCC(=O)O
InChIInChI=1S/C18H17F3N2O5/c1-10-5-12(6-11(2)16(10)27-8-15(24)25)17(26)23-13-3-4-14(22-7-13)28-9-18(19,20)21/h3-7H,8-9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyHENXGAZZHPAUHN-UHFFFAOYSA-N
XLogP3.36
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 61067882
6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 55509070
6-methyl-2-(methylamino)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 136539684
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 55712222
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
4-ethyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-2-carboxamide
CID 136520401
N-[3-(benzenesulfonamido)-4-methylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55705667
4-methyl-2-phenyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-5-carboxamide
CID 46470345
N-pyridin-4-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51323162
3-amino-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807354
4-(1,3-oxazol-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 55836609
2-(prop-2-enylamino)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
CID 79285571

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid (CID 120549355) is 2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid is Cc1cc(C(=O)Nc2ccc(OCC(F)(F)F)nc2)cc(C)c1OCC(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid?
The InChIKey is HENXGAZZHPAUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-10-5-12(6-11(2)16(10)27-8-15(24)25)17(26)23-13-3-4-14(22-7-13)28-9-18(19,20)21/h3-7H,8-9H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid?
2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 398.34 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 120549355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).