(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid

C24H28FN3O4 — CID 122587105

IUPAC(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
SMILESCCC1COCCN1c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C24H28FN3O4/c1-3-20-15-32-9-8-28(20)23-7-5-16(18(14-31-2)11-24(29)30)10-22(23)27-19-6-4-17(13-26)21(25)12-19/h4-7,10,12,18,20,27H,3,8-9,11,14-15H2,1-2H3,(H,29,30)/t18-,20?/m1/s1
InChIKeyAATQFIZXCDFMCA-QSVWIEALSA-N
MW441.50 g/mol
LogP4.26
Rot. Bonds9

About (3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid

(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid (PubChem CID 122587105) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is (3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
PubChem CID122587105
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
SMILESCCC1COCCN1c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C24H28FN3O4/c1-3-20-15-32-9-8-28(20)23-7-5-16(18(14-31-2)11-24(29)30)10-22(23)27-19-6-4-17(13-26)21(25)12-19/h4-7,10,12,18,20,27H,3,8-9,11,14-15H2,1-2H3,(H,29,30)/t18-,20?/m1/s1
InChIKeyAATQFIZXCDFMCA-QSVWIEALSA-N
XLogP4.26
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid?
The IUPAC name of (3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid (CID 122587105) is (3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for (3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid?
The canonical SMILES for (3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid is CCC1COCCN1c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ccc(C#N)c(F)c1.
What is the InChIKey of (3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid?
The InChIKey is AATQFIZXCDFMCA-QSVWIEALSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-3-20-15-32-9-8-28(20)23-7-5-16(18(14-31-2)11-24(29)30)10-22(23)27-19-6-4-17(13-26)21(25)12-19/h4-7,10,12,18,20,27H,3,8-9,11,14-15H2,1-2H3,(H,29,30)/t18-,20?/m1/s1.
What are the key properties of (3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid?
(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid has a molecular weight of 441.50 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122587105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).