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

C28H18ClF4N3O5 — CID 72943444

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C1CCN(C(=O)c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)CC1
InChIInChI=1S/C28H18ClF4N3O5/c29-20-3-1-2-19(28(31,32)33)23(20)26(39)36-22-13-14(25(38)35-10-8-16(37)9-11-35)4-7-18(22)24(34-36)17-6-5-15(27(40)41)12-21(17)30/h1-7,12-13H,8-11H2,(H,40,41)
InChIKeyIXANPMZGKWYZFR-UHFFFAOYSA-N
MW587.91 g/mol
LogP5.71
Rot. Bonds4

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 72943444) has the molecular formula C28H18ClF4N3O5 and a molecular weight of 587.91 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID72943444
Molecular FormulaC28H18ClF4N3O5
Molecular Weight587.91 g/mol
Exact Mass587.09
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C1CCN(C(=O)c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)CC1
InChIInChI=1S/C28H18ClF4N3O5/c29-20-3-1-2-19(28(31,32)33)23(20)26(39)36-22-13-14(25(38)35-10-8-16(37)9-11-35)4-7-18(22)24(34-36)17-6-5-15(27(40)41)12-21(17)30/h1-7,12-13H,8-11H2,(H,40,41)
InChIKeyIXANPMZGKWYZFR-UHFFFAOYSA-N
XLogP5.71
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.91
LogP ≤ 55.71
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-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid (CID 72943444) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid is O=C1CCN(C(=O)c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)CC1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is IXANPMZGKWYZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF4N3O5/c29-20-3-1-2-19(28(31,32)33)23(20)26(39)36-22-13-14(25(38)35-10-8-16(37)9-11-35)4-7-18(22)24(34-36)17-6-5-15(27(40)41)12-21(17)30/h1-7,12-13H,8-11H2,(H,40,41).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 587.91 g/mol, XLogP of 5.71, 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-(4-oxopiperidine-1-carbonyl)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 72943444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).