(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid

C17H13F4NO4 — CID 70658283

IUPAC(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(C(N)=O)c(F)c1)C(=O)O
InChIInChI=1S/C17H13F4NO4/c1-8(16(24)25)26-14-5-3-10(17(19,20)21)7-12(14)9-2-4-11(15(22)23)13(18)6-9/h2-8H,1H3,(H2,22,23)(H,24,25)/t8-/m0/s1
InChIKeyLFQSVHHMSLGQAY-QMMMGPOBSA-N
MW371.29 g/mol
LogP3.46
Rot. Bonds5

About (2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid

(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 70658283) has the molecular formula C17H13F4NO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is (2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID70658283
Molecular FormulaC17H13F4NO4
Molecular Weight371.29 g/mol
Exact Mass371.08
IUPAC Name(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(C(N)=O)c(F)c1)C(=O)O
InChIInChI=1S/C17H13F4NO4/c1-8(16(24)25)26-14-5-3-10(17(19,20)21)7-12(14)9-2-4-11(15(22)23)13(18)6-9/h2-8H,1H3,(H2,22,23)(H,24,25)/t8-/m0/s1
InChIKeyLFQSVHHMSLGQAY-QMMMGPOBSA-N
XLogP3.46
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-fluoro-5-(trifluoromethyl)phenoxy]propanoic acid
CID 152752658
(2R)-2-(4-carbamoyl-3-fluorophenoxy)propanoic acid
CID 103338112
2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 76764759
(2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 67122703
2-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyphenoxy]propanoic acid
CID 23036982
(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid
CID 11567692
(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid
CID 11646867
(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid
CID 59736997
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate
CID 87334861
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid (CID 70658283) is (2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid is C[C@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(C(N)=O)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is LFQSVHHMSLGQAY-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H13F4NO4/c1-8(16(24)25)26-14-5-3-10(17(19,20)21)7-12(14)9-2-4-11(15(22)23)13(18)6-9/h2-8H,1H3,(H2,22,23)(H,24,25)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 371.29 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 70658283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).