2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid

C31H27F3N2O4 — CID 90952616

IUPAC2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
SMILESCCN(CC)C(=O)c1c(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c[nH]c1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C31H27F3N2O4/c1-3-36(4-2)30(40)27-25(18-35-28(27)21-11-9-19(10-12-21)17-26(37)38)29(39)24-8-6-5-7-23(24)20-13-15-22(16-14-20)31(32,33)34/h5-16,18,35H,3-4,17H2,1-2H3,(H,37,38)
InChIKeyMGWMTIKZVIXRPN-UHFFFAOYSA-N
MW548.56 g/mol
LogP6.71
Rot. Bonds9

About 2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid

2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid (PubChem CID 90952616) has the molecular formula C31H27F3N2O4 and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
PubChem CID90952616
Molecular FormulaC31H27F3N2O4
Molecular Weight548.56 g/mol
Exact Mass548.19
IUPAC Name2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
SMILESCCN(CC)C(=O)c1c(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c[nH]c1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C31H27F3N2O4/c1-3-36(4-2)30(40)27-25(18-35-28(27)21-11-9-19(10-12-21)17-26(37)38)29(39)24-8-6-5-7-23(24)20-13-15-22(16-14-20)31(32,33)34/h5-16,18,35H,3-4,17H2,1-2H3,(H,37,38)
InChIKeyMGWMTIKZVIXRPN-UHFFFAOYSA-N
XLogP6.71
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 91169671
2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 90769056
2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 91433763
2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90719564
[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate
CID 91400619
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 55368523
2-[3-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 23130330
2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 16680132
N-[(2-hydroxyphenyl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 51120447
2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 91312741
2-[4-[2-(dimethylamino)phenyl]phenyl]acetic acid
CID 82107346
2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 68614924

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid (CID 90952616) is 2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid is CCN(CC)C(=O)c1c(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c[nH]c1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
The InChIKey is MGWMTIKZVIXRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O4/c1-3-36(4-2)30(40)27-25(18-35-28(27)21-11-9-19(10-12-21)17-26(37)38)29(39)24-8-6-5-7-23(24)20-13-15-22(16-14-20)31(32,33)34/h5-16,18,35H,3-4,17H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid has a molecular weight of 548.56 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 90952616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).