4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid

C20H16F6N4O2 — CID 86669094

IUPAC4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid
SMILESO=C(O)c1ccc(C(CCC(F)(F)F)Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)cc1
InChIInChI=1S/C20H16F6N4O2/c21-19(22,23)8-7-16(12-1-3-13(4-2-12)18(31)32)29-15-5-6-17(27-10-15)30-11-14(9-28-30)20(24,25)26/h1-6,9-11,16,29H,7-8H2,(H,31,32)
InChIKeyRZPYEDKOIKKKKE-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.48
Rot. Bonds7

About 4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid

4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid (PubChem CID 86669094) has the molecular formula C20H16F6N4O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid.

Molecular Properties

Compound Name4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid
PubChem CID86669094
Molecular FormulaC20H16F6N4O2
Molecular Weight458.36 g/mol
Exact Mass458.12
IUPAC Name4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid
SMILESO=C(O)c1ccc(C(CCC(F)(F)F)Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)cc1
InChIInChI=1S/C20H16F6N4O2/c21-19(22,23)8-7-16(12-1-3-13(4-2-12)18(31)32)29-15-5-6-17(27-10-15)30-11-14(9-28-30)20(24,25)26/h1-6,9-11,16,29H,7-8H2,(H,31,32)
InChIKeyRZPYEDKOIKKKKE-UHFFFAOYSA-N
XLogP5.48
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid?
The IUPAC name of 4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid (CID 86669094) is 4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid.
What is the SMILES notation for 4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid?
The canonical SMILES for 4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid is O=C(O)c1ccc(C(CCC(F)(F)F)Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)cc1.
What is the InChIKey of 4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid?
The InChIKey is RZPYEDKOIKKKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O2/c21-19(22,23)8-7-16(12-1-3-13(4-2-12)18(31)32)29-15-5-6-17(27-10-15)30-11-14(9-28-30)20(24,25)26/h1-6,9-11,16,29H,7-8H2,(H,31,32).
What are the key properties of 4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid?
4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid has a molecular weight of 458.36 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4,4-trifluoro-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]benzoic acid is sourced from PubChem (CID 86669094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).