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

C26H15F6N3O5 — CID 88891445

IUPAC3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H15F6N3O5/c27-25(28,29)14-3-1-5-16(11-14)39-21-8-7-20(34-22(36)19-13-33-10-9-18(19)24(37)38)23(35-21)40-17-6-2-4-15(12-17)26(30,31)32/h1-13H,(H,34,36)(H,37,38)
InChIKeyCDHNSFRQNVKLHP-UHFFFAOYSA-N
MW563.41 g/mol
LogP7.05
Rot. Bonds7

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

3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid (PubChem CID 88891445) has the molecular formula C26H15F6N3O5 and a molecular weight of 563.41 g/mol. Its IUPAC name is 3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid
PubChem CID88891445
Molecular FormulaC26H15F6N3O5
Molecular Weight563.41 g/mol
Exact Mass563.09
IUPAC Name3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H15F6N3O5/c27-25(28,29)14-3-1-5-16(11-14)39-21-8-7-20(34-22(36)19-13-33-10-9-18(19)24(37)38)23(35-21)40-17-6-2-4-15(12-17)26(30,31)32/h1-13H,(H,34,36)(H,37,38)
InChIKeyCDHNSFRQNVKLHP-UHFFFAOYSA-N
XLogP7.05
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.41
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-4,5-dichlorobenzoic acid
CID 88891462
6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CID 4271775
6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid
CID 15790812
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 81240010
4-fluoro-N-[4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]benzamide
CID 155814719
3-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 105071549
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
5-amino-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 81446828
N-(4-sulfamoylphenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44759446
3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide
CID 121264530
N-(4-methyl-2-pyridinyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 15614422
2-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridin-3-amine
CID 43262396

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid (CID 88891445) is 3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid?
The InChIKey is CDHNSFRQNVKLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F6N3O5/c27-25(28,29)14-3-1-5-16(11-14)39-21-8-7-20(34-22(36)19-13-33-10-9-18(19)24(37)38)23(35-21)40-17-6-2-4-15(12-17)26(30,31)32/h1-13H,(H,34,36)(H,37,38).
What are the key properties of 3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid?
3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid has a molecular weight of 563.41 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-bis[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 88891445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).