(2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid

C22H20F3NO3 — CID 10453782

IUPAC(2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCCc2ccccc2C(F)(F)F)cc1)n1cccc1
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)19-6-2-1-5-17(19)11-14-29-18-9-7-16(8-10-18)15-20(21(27)28)26-12-3-4-13-26/h1-10,12-13,20H,11,14-15H2,(H,27,28)/t20-/m0/s1
InChIKeyZHJNXKYRCPWMQI-FQEVSTJZSA-N
MW403.40 g/mol
LogP5.00
Rot. Bonds8

About (2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid

(2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 10453782) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is (2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
PubChem CID10453782
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name(2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCCc2ccccc2C(F)(F)F)cc1)n1cccc1
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)19-6-2-1-5-17(19)11-14-29-18-9-7-16(8-10-18)15-20(21(27)28)26-12-3-4-13-26/h1-10,12-13,20H,11,14-15H2,(H,27,28)/t20-/m0/s1
InChIKeyZHJNXKYRCPWMQI-FQEVSTJZSA-N
XLogP5.00
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid (CID 10453782) is (2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(OCCc2ccccc2C(F)(F)F)cc1)n1cccc1.
What is the InChIKey of (2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The InChIKey is ZHJNXKYRCPWMQI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20F3NO3/c23-22(24,25)19-6-2-1-5-17(19)11-14-29-18-9-7-16(8-10-18)15-20(21(27)28)26-12-3-4-13-26/h1-10,12-13,20H,11,14-15H2,(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
(2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 403.40 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10453782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).