5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

C26H18ClF3N2O4 — CID 58167796

IUPAC5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(Cc1ccc(Oc2ccnc(-c3cc(C(=O)O)c[nH]3)c2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H18ClF3N2O4/c27-22-6-3-16(11-21(22)26(28,29)30)10-18(33)9-15-1-4-19(5-2-15)36-20-7-8-31-24(13-20)23-12-17(14-32-23)25(34)35/h1-8,11-14,32H,9-10H2,(H,34,35)
InChIKeyVRFNVMTYVNNXCN-UHFFFAOYSA-N
MW514.89 g/mol
LogP6.59
Rot. Bonds8

About 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 58167796) has the molecular formula C26H18ClF3N2O4 and a molecular weight of 514.89 g/mol. Its IUPAC name is 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID58167796
Molecular FormulaC26H18ClF3N2O4
Molecular Weight514.89 g/mol
Exact Mass514.09
IUPAC Name5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(Cc1ccc(Oc2ccnc(-c3cc(C(=O)O)c[nH]3)c2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H18ClF3N2O4/c27-22-6-3-16(11-21(22)26(28,29)30)10-18(33)9-15-1-4-19(5-2-15)36-20-7-8-31-24(13-20)23-12-17(14-32-23)25(34)35/h1-8,11-14,32H,9-10H2,(H,34,35)
InChIKeyVRFNVMTYVNNXCN-UHFFFAOYSA-N
XLogP6.59
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.89
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-5-[4-(2-methoxyethoxy)phenyl]-1h-indole-3-carboxylic acid
CID 71765798
6-chloro-5-{4-[3-(morpholin-4-yl)propoxy]phenyl}-1H-indole-3-carboxylic acid
CID 71765951
5-{4-[3-fluoro-4-({[(3-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrole-3-carboxylic acid
CID 51000963
5-{4-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrole-3-carboxylic acid
CID 51001123
5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 51001284
5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-2-yl]-1H-pyrrole-3-carboxylic acid
CID 51001285
5-{4-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrole-3-carboxylic acid
CID 51001287
5-[4-(2-fluoro-5-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)pyridin-2-yl]-1H-pyrrole-3-carboxylic acid
CID 51001540
5-{4-[3-(2-Fluoro-5-methyl-phenylcarbamoyl)-phenoxy]-pyridin-2-yl}-1H-pyrrole-3-carboxylic acid
CID 51001626
5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 51001629
2-hydroxyethyl 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-2-yl]-1H-pyrrole-3-carboxylate
CID 69810461
methyl 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-2-yl]-1H-pyrrole-3-carboxylate
CID 69811047

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 58167796) is 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is O=C(Cc1ccc(Oc2ccnc(-c3cc(C(=O)O)c[nH]3)c2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is VRFNVMTYVNNXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N2O4/c27-22-6-3-16(11-21(22)26(28,29)30)10-18(33)9-15-1-4-19(5-2-15)36-20-7-8-31-24(13-20)23-12-17(14-32-23)25(34)35/h1-8,11-14,32H,9-10H2,(H,34,35).
What are the key properties of 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 514.89 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 58167796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).