3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid

C24H31FN2O4 — CID 146422342

IUPAC3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
SMILESCC[C@H](c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C24H31FN2O4/c1-3-23(27-10-12-31-13-11-27)21-9-4-17(18(16-30-2)15-24(28)29)14-22(21)26-20-7-5-19(25)6-8-20/h4-9,14,18,23,26H,3,10-13,15-16H2,1-2H3,(H,28,29)/t18?,23-/m1/s1
InChIKeyIQOHSXNVGYCMLC-WBPHRXDCSA-N
MW430.52 g/mol
LogP4.56
Rot. Bonds10

About 3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid

3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid (PubChem CID 146422342) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
PubChem CID146422342
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
SMILESCC[C@H](c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C24H31FN2O4/c1-3-23(27-10-12-31-13-11-27)21-9-4-17(18(16-30-2)15-24(28)29)14-22(21)26-20-7-5-19(25)6-8-20/h4-9,14,18,23,26H,3,10-13,15-16H2,1-2H3,(H,28,29)/t18?,23-/m1/s1
InChIKeyIQOHSXNVGYCMLC-WBPHRXDCSA-N
XLogP4.56
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422383
4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid
CID 146422457
(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146430884
3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
CID 146422160
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 146422227
(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
CID 146422233
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
(3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
CID 146422379
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
CID 146422315
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891
3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586535

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid (CID 146422342) is 3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid is CC[C@H](c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
The InChIKey is IQOHSXNVGYCMLC-WBPHRXDCSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-3-23(27-10-12-31-13-11-27)21-9-4-17(18(16-30-2)15-24(28)29)14-22(21)26-20-7-5-19(25)6-8-20/h4-9,14,18,23,26H,3,10-13,15-16H2,1-2H3,(H,28,29)/t18?,23-/m1/s1.
What are the key properties of 3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid has a molecular weight of 430.52 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 146422342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).