3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide

C26H33F3N4O5 — CID 175161737

IUPAC3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide
SMILESCC(=O)Nc1ccc(O)cc1.CC1CC(C)CN(c2ccc(C(CC(=O)O)C(F)(F)F)cc2NC(N)=O)C1
InChIInChI=1S/C18H24F3N3O3.C8H9NO2/c1-10-5-11(2)9-24(8-10)15-4-3-12(6-14(15)23-17(22)27)13(7-16(25)26)18(19,20)21;1-6(10)9-7-2-4-8(11)5-3-7/h3-4,6,10-11,13H,5,7-9H2,1-2H3,(H,25,26)(H3,22,23,27);2-5,11H,1H3,(H,9,10)
InChIKeyYFJIAMIGVBIBID-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.13
Rot. Bonds6

About 3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide

3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide (PubChem CID 175161737) has the molecular formula C26H33F3N4O5 and a molecular weight of 538.57 g/mol. Its IUPAC name is 3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide
PubChem CID175161737
Molecular FormulaC26H33F3N4O5
Molecular Weight538.57 g/mol
Exact Mass538.24
IUPAC Name3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide
SMILESCC(=O)Nc1ccc(O)cc1.CC1CC(C)CN(c2ccc(C(CC(=O)O)C(F)(F)F)cc2NC(N)=O)C1
InChIInChI=1S/C18H24F3N3O3.C8H9NO2/c1-10-5-11(2)9-24(8-10)15-4-3-12(6-14(15)23-17(22)27)13(7-16(25)26)18(19,20)21;1-6(10)9-7-2-4-8(11)5-3-7/h3-4,6,10-11,13H,5,7-9H2,1-2H3,(H,25,26)(H3,22,23,27);2-5,11H,1H3,(H,9,10)
InChIKeyYFJIAMIGVBIBID-UHFFFAOYSA-N
XLogP5.13
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid
CID 156782465
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]acetamide
CID 26458271
N-(4-hydroxyphenyl)acetamide;N-phenylacetamide
CID 174809741
3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid
CID 122587085
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
CID 122586645
(3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 51929775
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 90150629
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2421922
N-(4-hydroxyphenyl)acetamide;iron
CID 69304461

Frequently Asked Questions

What is the IUPAC name of 3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide (CID 175161737) is 3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide is CC(=O)Nc1ccc(O)cc1.CC1CC(C)CN(c2ccc(C(CC(=O)O)C(F)(F)F)cc2NC(N)=O)C1.
What is the InChIKey of 3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide?
The InChIKey is YFJIAMIGVBIBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3.C8H9NO2/c1-10-5-11(2)9-24(8-10)15-4-3-12(6-14(15)23-17(22)27)13(7-16(25)26)18(19,20)21;1-6(10)9-7-2-4-8(11)5-3-7/h3-4,6,10-11,13H,5,7-9H2,1-2H3,(H,25,26)(H3,22,23,27);2-5,11H,1H3,(H,9,10).
What are the key properties of 3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide?
3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide has a molecular weight of 538.57 g/mol, XLogP of 5.13, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 175161737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).