3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid

C21H23F4NO3 — CID 146422227

IUPAC3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
SMILESCCO[C@@H](c1ccc(C(CC)CC(=O)O)cc1Nc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H23F4NO3/c1-3-13(12-19(27)28)14-5-10-17(20(29-4-2)21(23,24)25)18(11-14)26-16-8-6-15(22)7-9-16/h5-11,13,20,26H,3-4,12H2,1-2H3,(H,27,28)/t13?,20-/m0/s1
InChIKeyRGKILTYHDCSQAS-JDOQCHFPSA-N
MW413.41 g/mol
LogP6.18
Rot. Bonds9

About 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid

3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid (PubChem CID 146422227) has the molecular formula C21H23F4NO3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
PubChem CID146422227
Molecular FormulaC21H23F4NO3
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Name3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
SMILESCCO[C@@H](c1ccc(C(CC)CC(=O)O)cc1Nc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H23F4NO3/c1-3-13(12-19(27)28)14-5-10-17(20(29-4-2)21(23,24)25)18(11-14)26-16-8-6-15(22)7-9-16/h5-11,13,20,26H,3-4,12H2,1-2H3,(H,27,28)/t13?,20-/m0/s1
InChIKeyRGKILTYHDCSQAS-JDOQCHFPSA-N
XLogP6.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.41
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422270
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
CID 146422256
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422262
(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[[2-(methoxymethyl)pyrimidin-5-yl]amino]phenyl]pentanoic acid
CID 146422389
(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
CID 146422233
3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422184
(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146422177
(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422307
(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid
CID 146422294
(3S)-3-[3-[(2-methylpyrimidin-5-yl)amino]-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422230
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891
3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422342

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid?
The IUPAC name of 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid (CID 146422227) is 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid is CCO[C@@H](c1ccc(C(CC)CC(=O)O)cc1Nc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid?
The InChIKey is RGKILTYHDCSQAS-JDOQCHFPSA-N. The full InChI is InChI=1S/C21H23F4NO3/c1-3-13(12-19(27)28)14-5-10-17(20(29-4-2)21(23,24)25)18(11-14)26-16-8-6-15(22)7-9-16/h5-11,13,20,26H,3-4,12H2,1-2H3,(H,27,28)/t13?,20-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid?
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid has a molecular weight of 413.41 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid is sourced from PubChem (CID 146422227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).