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

C27H20ClF3N2O4 — CID 58167913

IUPACmethyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)c1
InChIInChI=1S/C27H20ClF3N2O4/c1-36-26(35)18-13-24(33-15-18)25-14-21(8-9-32-25)37-20-5-2-16(3-6-20)10-19(34)11-17-4-7-23(28)22(12-17)27(29,30)31/h2-9,12-15,33H,10-11H2,1H3
InChIKeyHZKSLVMRQOIDLH-UHFFFAOYSA-N
MW528.91 g/mol
LogP6.68
Rot. Bonds8

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

methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (PubChem CID 58167913) has the molecular formula C27H20ClF3N2O4 and a molecular weight of 528.91 g/mol. Its IUPAC name is methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
PubChem CID58167913
Molecular FormulaC27H20ClF3N2O4
Molecular Weight528.91 g/mol
Exact Mass528.11
IUPAC Namemethyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)c1
InChIInChI=1S/C27H20ClF3N2O4/c1-36-26(35)18-13-24(33-15-18)25-14-21(8-9-32-25)37-20-5-2-16(3-6-20)10-19(34)11-17-4-7-23(28)22(12-17)27(29,30)31/h2-9,12-15,33H,10-11H2,1H3
InChIKeyHZKSLVMRQOIDLH-UHFFFAOYSA-N
XLogP6.68
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-2-yl]-1H-pyrrole-3-carboxylic acid
CID 51001285
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 methyl ester
CID 51001627
methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
CID 51001706
methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
CID 67042475
methyl 5-{4-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrole-3-carboxylate
CID 67042496
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
methyl 5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
CID 69811237
methyl 5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-2-yl]-1H-pyrrole-3-carboxylate
CID 69811686
6-chloro-5-{4-[3-(piperazin-1-yl)propoxy]phenyl}-1H-indole-3-carboxylic acid
CID 71765954
6-chloro-5-{4-[2-(piperazin-1-yl)ethoxy]phenyl}-1H-indole-3-carboxylic acid
CID 86698685

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (CID 58167913) is methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)c1.
What is the InChIKey of methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HZKSLVMRQOIDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N2O4/c1-36-26(35)18-13-24(33-15-18)25-14-21(8-9-32-25)37-20-5-2-16(3-6-20)10-19(34)11-17-4-7-23(28)22(12-17)27(29,30)31/h2-9,12-15,33H,10-11H2,1H3.
What are the key properties of methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 528.91 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 58167913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).