5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid

C21H18F3NO3 — CID 144627703

IUPAC5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid
SMILESCC1=C(C(=O)O)C(CCc2cccc(OC(F)(F)F)c2)C(c2ccccc2)=N1
InChIInChI=1S/C21H18F3NO3/c1-13-18(20(26)27)17(19(25-13)15-7-3-2-4-8-15)11-10-14-6-5-9-16(12-14)28-21(22,23)24/h2-9,12,17H,10-11H2,1H3,(H,26,27)
InChIKeyWDPDTVUJZLHYHB-UHFFFAOYSA-N
MW389.37 g/mol
LogP5.00
Rot. Bonds6

About 5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid

5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid (PubChem CID 144627703) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is 5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid
PubChem CID144627703
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid
SMILESCC1=C(C(=O)O)C(CCc2cccc(OC(F)(F)F)c2)C(c2ccccc2)=N1
InChIInChI=1S/C21H18F3NO3/c1-13-18(20(26)27)17(19(25-13)15-7-3-2-4-8-15)11-10-14-6-5-9-16(12-14)28-21(22,23)24/h2-9,12,17H,10-11H2,1H3,(H,26,27)
InChIKeyWDPDTVUJZLHYHB-UHFFFAOYSA-N
XLogP5.00
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-benzyl-4-fluoro-3-(3-methoxyphenyl)-1,2-oxazol-5-one
CID 176438823
3-Ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 53736314
2,6-Dimethyl-3-methylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 53768561
2-methyl-4-[3-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydro-3H-quinolin-5-one
CID 53797689
9-[3-(trifluoromethoxy)phenyl]-3,4,5,6,7,8,8a,9-octahydro-2H-acridin-1-one
CID 53813110
2,6-Dimethyl-5-propan-2-yloxycarbonyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
CID 53889542
4-[2-(Difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 53896568
2,6-Dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 54091762
3-Cyano-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 54126421
5-Methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
CID 54207053
5-(2-Methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
CID 54231817
5-Ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
CID 54326465

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid (CID 144627703) is 5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid is CC1=C(C(=O)O)C(CCc2cccc(OC(F)(F)F)c2)C(c2ccccc2)=N1.
What is the InChIKey of 5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid?
The InChIKey is WDPDTVUJZLHYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-13-18(20(26)27)17(19(25-13)15-7-3-2-4-8-15)11-10-14-6-5-9-16(12-14)28-21(22,23)24/h2-9,12,17H,10-11H2,1H3,(H,26,27).
What are the key properties of 5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid?
5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid has a molecular weight of 389.37 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 144627703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).