2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid

C27H14Cl2F6N2O5 — CID 88891462

IUPAC2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H14Cl2F6N2O5/c28-19-11-17(18(25(39)40)12-20(19)29)23(38)36-21-7-8-22(41-15-5-1-3-13(9-15)26(30,31)32)37-24(21)42-16-6-2-4-14(10-16)27(33,34)35/h1-12H,(H,36,38)(H,39,40)
InChIKeyYOJIALVYETZGGL-UHFFFAOYSA-N
MW631.31 g/mol
LogP8.96
Rot. Bonds7

About 2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid

2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid (PubChem CID 88891462) has the molecular formula C27H14Cl2F6N2O5 and a molecular weight of 631.31 g/mol. Its IUPAC name is 2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid
PubChem CID88891462
Molecular FormulaC27H14Cl2F6N2O5
Molecular Weight631.31 g/mol
Exact Mass630.02
IUPAC Name2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H14Cl2F6N2O5/c28-19-11-17(18(25(39)40)12-20(19)29)23(38)36-21-7-8-22(41-15-5-1-3-13(9-15)26(30,31)32)37-24(21)42-16-6-2-4-14(10-16)27(33,34)35/h1-12H,(H,36,38)(H,39,40)
InChIKeyYOJIALVYETZGGL-UHFFFAOYSA-N
XLogP8.96
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.31
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid
CID 88891445
6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CID 4271775
6-chloro-2-fluoro-3-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxylic acid
CID 157036894
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid
CID 15790812
2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912760
2-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridin-3-amine
CID 43262396
5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid
CID 67832312
[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate
CID 3706522
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide
CID 71678715
5-amino-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 81446828
2-methyl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbonyl chloride
CID 15104281

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid?
The IUPAC name of 2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid (CID 88891462) is 2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid.
What is the SMILES notation for 2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid?
The canonical SMILES for 2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid?
The InChIKey is YOJIALVYETZGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14Cl2F6N2O5/c28-19-11-17(18(25(39)40)12-20(19)29)23(38)36-21-7-8-22(41-15-5-1-3-13(9-15)26(30,31)32)37-24(21)42-16-6-2-4-14(10-16)27(33,34)35/h1-12H,(H,36,38)(H,39,40).
What are the key properties of 2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid?
2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid has a molecular weight of 631.31 g/mol, XLogP of 8.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid is sourced from PubChem (CID 88891462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).