(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate

C23H20F3N3O3 — CID 25255635

IUPAC(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate
SMILESCC(=O)Nc1ccc(OC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C23H20F3N3O3/c1-14(22(31)32-20-9-7-17(8-10-20)28-15(2)30)16-3-5-18(6-4-16)29-19-11-12-27-21(13-19)23(24,25)26/h3-14H,1-2H3,(H,27,29)(H,28,30)
InChIKeyKUYVDHHSNTWCBC-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.51
Rot. Bonds6

About (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate

(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate (PubChem CID 25255635) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate
PubChem CID25255635
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate
SMILESCC(=O)Nc1ccc(OC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C23H20F3N3O3/c1-14(22(31)32-20-9-7-17(8-10-20)28-15(2)30)16-3-5-18(6-4-16)29-19-11-12-27-21(13-19)23(24,25)26/h3-14H,1-2H3,(H,27,29)(H,28,30)
InChIKeyKUYVDHHSNTWCBC-UHFFFAOYSA-N
XLogP5.51
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 659939
7-Ethoxy-4-(3-pyridin-4-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11235624
7-ethoxy-4-(3-(2-methylpyridin-4-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 11442010
N-methyl-4-(4-(3-(trifluoromethyl)benzamido)phenoxy)picolinamide
CID 25230662
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methylpyridin-4-yl)phenyl]propanamide
CID 42638432
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate
CID 46938262
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 59563696
2-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 72545081
Phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 72546279
2-[acetyl(4-methylphenyl)amino]-N-(4-methoxyphenyl)-2-pyridin-2-ylacetamide
CID 6618885
4-(3-methylpyridin-2-yl)-N-(4-(trifluoromethoxy)phenyl)benzamide
CID 44416754
4-Acetamidophenyl 2-(4-(2-(trifluoromethyl)pyridin-4-ylamino)phenyl)acetate
CID 45140797

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate?
The IUPAC name of (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate (CID 25255635) is (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate.
What is the SMILES notation for (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate?
The canonical SMILES for (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate is CC(=O)Nc1ccc(OC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate?
The InChIKey is KUYVDHHSNTWCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-14(22(31)32-20-9-7-17(8-10-20)28-15(2)30)16-3-5-18(6-4-16)29-19-11-12-27-21(13-19)23(24,25)26/h3-14H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate?
(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate has a molecular weight of 443.43 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanoate is sourced from PubChem (CID 25255635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).