3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid

C19H17F4N3O4 — CID 150434405

IUPAC3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid
SMILESO=C(NCc1ccc(Nc2ccc(F)cc2C(F)(F)F)cn1)C1CCOC1C(=O)O
InChIInChI=1S/C19H17F4N3O4/c20-10-1-4-15(14(7-10)19(21,22)23)26-12-3-2-11(24-9-12)8-25-17(27)13-5-6-30-16(13)18(28)29/h1-4,7,9,13,16,26H,5-6,8H2,(H,25,27)(H,28,29)
InChIKeyHKLKTTXMGDHDKX-UHFFFAOYSA-N
MW427.35 g/mol
LogP3.09
Rot. Bonds6

About 3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid

3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 150434405) has the molecular formula C19H17F4N3O4 and a molecular weight of 427.35 g/mol. Its IUPAC name is 3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID150434405
Molecular FormulaC19H17F4N3O4
Molecular Weight427.35 g/mol
Exact Mass427.12
IUPAC Name3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid
SMILESO=C(NCc1ccc(Nc2ccc(F)cc2C(F)(F)F)cn1)C1CCOC1C(=O)O
InChIInChI=1S/C19H17F4N3O4/c20-10-1-4-15(14(7-10)19(21,22)23)26-12-3-2-11(24-9-12)8-25-17(27)13-5-6-30-16(13)18(28)29/h1-4,7,9,13,16,26H,5-6,8H2,(H,25,27)(H,28,29)
InChIKeyHKLKTTXMGDHDKX-UHFFFAOYSA-N
XLogP3.09
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid (CID 150434405) is 3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid is O=C(NCc1ccc(Nc2ccc(F)cc2C(F)(F)F)cn1)C1CCOC1C(=O)O.
What is the InChIKey of 3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is HKLKTTXMGDHDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O4/c20-10-1-4-15(14(7-10)19(21,22)23)26-12-3-2-11(24-9-12)8-25-17(27)13-5-6-30-16(13)18(28)29/h1-4,7,9,13,16,26H,5-6,8H2,(H,25,27)(H,28,29).
What are the key properties of 3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid?
3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 427.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 150434405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).