4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid

C27H19ClF3N3O5 — CID 73294749

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCOCC4)ccc23)cc1
InChIInChI=1S/C27H19ClF3N3O5/c28-20-3-1-2-19(27(29,30)31)22(20)25(36)34-21-14-17(24(35)33-10-12-39-13-11-33)8-9-18(21)23(32-34)15-4-6-16(7-5-15)26(37)38/h1-9,14H,10-13H2,(H,37,38)
InChIKeyFOCBRZYNWUYTNP-UHFFFAOYSA-N
MW557.91 g/mol
LogP5.23
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid (PubChem CID 73294749) has the molecular formula C27H19ClF3N3O5 and a molecular weight of 557.91 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid
PubChem CID73294749
Molecular FormulaC27H19ClF3N3O5
Molecular Weight557.91 g/mol
Exact Mass557.10
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCOCC4)ccc23)cc1
InChIInChI=1S/C27H19ClF3N3O5/c28-20-3-1-2-19(27(29,30)31)22(20)25(36)34-21-14-17(24(35)33-10-12-39-13-11-33)8-9-18(21)23(32-34)15-4-6-16(7-5-15)26(37)38/h1-9,14H,10-13H2,(H,37,38)
InChIKeyFOCBRZYNWUYTNP-UHFFFAOYSA-N
XLogP5.23
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.91
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid (CID 73294749) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCOCC4)ccc23)cc1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid?
The InChIKey is FOCBRZYNWUYTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N3O5/c28-20-3-1-2-19(27(29,30)31)22(20)25(36)34-21-14-17(24(35)33-10-12-39-13-11-33)8-9-18(21)23(32-34)15-4-6-16(7-5-15)26(37)38/h1-9,14H,10-13H2,(H,37,38).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid has a molecular weight of 557.91 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(morpholine-4-carbonyl)indazol-3-yl]benzoic acid is sourced from PubChem (CID 73294749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).