4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid

C23H15F7N2O3 — CID 122454816

IUPAC4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2C(C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)CCC3)c(F)c1
InChIInChI=1S/C23H15F7N2O3/c24-15-9-10(21(34)35)7-8-11(15)19-17-12(3-1-6-16(17)31-32-19)20(33)18-13(22(25,26)27)4-2-5-14(18)23(28,29)30/h2,4-5,7-9,12H,1,3,6H2,(H,31,32)(H,34,35)
InChIKeySAHCEBSRRVLWPR-UHFFFAOYSA-N
MW500.37 g/mol
LogP6.25
Rot. Bonds4

About 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid

4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122454816) has the molecular formula C23H15F7N2O3 and a molecular weight of 500.37 g/mol. Its IUPAC name is 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid
PubChem CID122454816
Molecular FormulaC23H15F7N2O3
Molecular Weight500.37 g/mol
Exact Mass500.10
IUPAC Name4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2C(C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)CCC3)c(F)c1
InChIInChI=1S/C23H15F7N2O3/c24-15-9-10(21(34)35)7-8-11(15)19-17-12(3-1-6-16(17)31-32-19)20(33)18-13(22(25,26)27)4-2-5-14(18)23(28,29)30/h2,4-5,7-9,12H,1,3,6H2,(H,31,32)(H,34,35)
InChIKeySAHCEBSRRVLWPR-UHFFFAOYSA-N
XLogP6.25
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.37
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid (CID 122454816) is 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2n[nH]c3c2C(C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)CCC3)c(F)c1.
What is the InChIKey of 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is SAHCEBSRRVLWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7N2O3/c24-15-9-10(21(34)35)7-8-11(15)19-17-12(3-1-6-16(17)31-32-19)20(33)18-13(22(25,26)27)4-2-5-14(18)23(28,29)30/h2,4-5,7-9,12H,1,3,6H2,(H,31,32)(H,34,35).
What are the key properties of 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid?
4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 500.37 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).