(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid

C21H23ClF3NO4 — CID 146422233

IUPAC(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
SMILESCCO[C@@H](c1ccc([C@H](COC)CC(=O)O)cc1Nc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C21H23ClF3NO4/c1-3-30-20(21(23,24)25)17-9-4-13(14(12-29-2)11-19(27)28)10-18(17)26-16-7-5-15(22)6-8-16/h4-10,14,20,26H,3,11-12H2,1-2H3,(H,27,28)/t14-,20-/m0/s1
InChIKeyDUKFXXVLUHJSLN-XOBRGWDASA-N
MW445.87 g/mol
LogP5.93
Rot. Bonds10

About (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid

(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid (PubChem CID 146422233) has the molecular formula C21H23ClF3NO4 and a molecular weight of 445.87 g/mol. Its IUPAC name is (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
PubChem CID146422233
Molecular FormulaC21H23ClF3NO4
Molecular Weight445.87 g/mol
Exact Mass445.13
IUPAC Name(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
SMILESCCO[C@@H](c1ccc([C@H](COC)CC(=O)O)cc1Nc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C21H23ClF3NO4/c1-3-30-20(21(23,24)25)17-9-4-13(14(12-29-2)11-19(27)28)10-18(17)26-16-7-5-15(22)6-8-16/h4-10,14,20,26H,3,11-12H2,1-2H3,(H,27,28)/t14-,20-/m0/s1
InChIKeyDUKFXXVLUHJSLN-XOBRGWDASA-N
XLogP5.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid with MolForge

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Related Compounds

3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422184
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 146422227
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
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891
(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
3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422342
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid?
The IUPAC name of (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid (CID 146422233) is (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid is CCO[C@@H](c1ccc([C@H](COC)CC(=O)O)cc1Nc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid?
The InChIKey is DUKFXXVLUHJSLN-XOBRGWDASA-N. The full InChI is InChI=1S/C21H23ClF3NO4/c1-3-30-20(21(23,24)25)17-9-4-13(14(12-29-2)11-19(27)28)10-18(17)26-16-7-5-15(22)6-8-16/h4-10,14,20,26H,3,11-12H2,1-2H3,(H,27,28)/t14-,20-/m0/s1.
What are the key properties of (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid?
(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid has a molecular weight of 445.87 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 146422233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).