[2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate

C22H16F3N3O4 — CID 174568511

IUPAC[2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccc(-c2ccncc2)cc1)NC(C(=O)OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)20(30)32-19(29)18(16-4-2-1-3-5-16)28-21(31)27-17-8-6-14(7-9-17)15-10-12-26-13-11-15/h1-13,18H,(H2,27,28,31)
InChIKeyBNDQGHWPOORPRF-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.24
Rot. Bonds5

About [2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate

[2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 174568511) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is [2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate
PubChem CID174568511
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name[2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccc(-c2ccncc2)cc1)NC(C(=O)OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)20(30)32-19(29)18(16-4-2-1-3-5-16)28-21(31)27-17-8-6-14(7-9-17)15-10-12-26-13-11-15/h1-13,18H,(H2,27,28,31)
InChIKeyBNDQGHWPOORPRF-UHFFFAOYSA-N
XLogP4.24
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate
CID 73352462
3-phenyl-3-(3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)ureido)propanoic acid
CID 45268644
Ethyl 3,3,3-trifluoromethyl-2-phenyl-2-(3-pyridin-3-ylmethylureido)propionate
CID 129765416
methyl (3S)-3-methyl-2-[(2-pyridin-3-ylphenyl)carbamoylamino]pentanoate
CID 163668968
N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid
CID 71295829
methyl (2R)-2-(3-methylphenyl)-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 95190825
(2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
CID 97190446
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-N-[(4-methylpyridin-2-yl)carbamoyl]alaninate
CID 5159228
Ethyl N-[N-(3,5-Difluorophenylacetyl)-L-alaninyl]-2-amino2-(2-pyridyl)acetate
CID 10111897
Methyl N-[N-(3,5-Difluorophenylacetyl)-L-alaninyl]-(S)-2-amino-3(4pyridyl)propionate
CID 10201279
1-[(1S)-2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-pyridin-4-ylphenyl)urea
CID 57663892
4,4,4-Trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate
CID 67318520

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate (CID 174568511) is [2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate is O=C(Nc1ccc(-c2ccncc2)cc1)NC(C(=O)OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is BNDQGHWPOORPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c23-22(24,25)20(30)32-19(29)18(16-4-2-1-3-5-16)28-21(31)27-17-8-6-14(7-9-17)15-10-12-26-13-11-15/h1-13,18H,(H2,27,28,31).
What are the key properties of [2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate?
[2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 443.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-2-[(4-pyridin-4-ylphenyl)carbamoylamino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174568511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).