3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid

C19H24F6N2O5 — CID 87798925

IUPAC3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid
SMILESCCN(CCCCO)C(=O)N(CCC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H24F6N2O5/c1-2-26(10-3-4-12-28)16(31)27(11-9-15(29)30)14-7-5-13(6-8-14)17(32,18(20,21)22)19(23,24)25/h5-8,28,32H,2-4,9-12H2,1H3,(H,29,30)
InChIKeyZPWBELIGJBGIAO-UHFFFAOYSA-N
MW474.40 g/mol
LogP3.49
Rot. Bonds10

About 3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid

3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid (PubChem CID 87798925) has the molecular formula C19H24F6N2O5 and a molecular weight of 474.40 g/mol. Its IUPAC name is 3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid
PubChem CID87798925
Molecular FormulaC19H24F6N2O5
Molecular Weight474.40 g/mol
Exact Mass474.16
IUPAC Name3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid
SMILESCCN(CCCCO)C(=O)N(CCC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H24F6N2O5/c1-2-26(10-3-4-12-28)16(31)27(11-9-15(29)30)14-7-5-13(6-8-14)17(32,18(20,21)22)19(23,24)25/h5-8,28,32H,2-4,9-12H2,1H3,(H,29,30)
InChIKeyZPWBELIGJBGIAO-UHFFFAOYSA-N
XLogP3.49
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[N-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963
1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea
CID 10137545
1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea
CID 11646151
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 87457421
1-(3-aminopropyl)-3,3-diethyl-1-(4-fluorophenyl)urea
CID 79154007
3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid
CID 95534693
3-(4-butyl-N-propanoylanilino)propanoic acid
CID 82320587
3-[[butyl(2-hydroxyethyl)carbamoyl]-ethylamino]propanoic acid
CID 61447698
2-[N-(diethylcarbamoyl)-4-methylanilino]acetic acid
CID 61186783
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400
N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
CID 10133605
1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine
CID 173131448

Frequently Asked Questions

What is the IUPAC name of 3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid?
The IUPAC name of 3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid (CID 87798925) is 3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid?
The canonical SMILES for 3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid is CCN(CCCCO)C(=O)N(CCC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid?
The InChIKey is ZPWBELIGJBGIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6N2O5/c1-2-26(10-3-4-12-28)16(31)27(11-9-15(29)30)14-7-5-13(6-8-14)17(32,18(20,21)22)19(23,24)25/h5-8,28,32H,2-4,9-12H2,1H3,(H,29,30).
What are the key properties of 3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid?
3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid has a molecular weight of 474.40 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[ethyl(4-hydroxybutyl)carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanoic acid is sourced from PubChem (CID 87798925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).