2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide

C23H16ClF3N4O2 — CID 68912713

IUPAC2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide
SMILESCc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncn1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClF3N4O2/c1-13-2-7-17-16(10-13)19(20(32)22(33)30-18-8-9-28-12-29-18)21(23(25,26)27)31(17)11-14-3-5-15(24)6-4-14/h2-10,12H,11H2,1H3,(H,28,29,30,33)
InChIKeyHFIODUYPSWZUOH-UHFFFAOYSA-N
MW472.85 g/mol
LogP5.28
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide

2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide (PubChem CID 68912713) has the molecular formula C23H16ClF3N4O2 and a molecular weight of 472.85 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide
PubChem CID68912713
Molecular FormulaC23H16ClF3N4O2
Molecular Weight472.85 g/mol
Exact Mass472.09
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide
SMILESCc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncn1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClF3N4O2/c1-13-2-7-17-16(10-13)19(20(32)22(33)30-18-8-9-28-12-29-18)21(23(25,26)27)31(17)11-14-3-5-15(24)6-4-14/h2-10,12H,11H2,1H3,(H,28,29,30,33)
InChIKeyHFIODUYPSWZUOH-UHFFFAOYSA-N
XLogP5.28
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3,4-oxadiazol-2-yl)methanone
CID 67244722
N-(2-chloro-4-pyridinyl)-2-[1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxoacetamide
CID 87464777
2-[2-chloro-1-[(4-chlorophenyl)methyl]-5-methylindol-3-yl]-N-(2-chloro-4-pyridinyl)-2-oxoacetamide
CID 53307201
2-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-2-ylacetamide
CID 87619544
2-[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-N-(2-methyl-4-pyridinyl)-2-oxoacetamide
CID 68907605
[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone
CID 67247271
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67244453
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23514108
2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)indol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
CID 118177589
1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid
CID 57386189
2-[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-oxo-N-phenylacetamide;2-[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide
CID 158518060
2-[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-2-ylacetamide
CID 68911625

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide (CID 68912713) is 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide is Cc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncn1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide?
The InChIKey is HFIODUYPSWZUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2/c1-13-2-7-17-16(10-13)19(20(32)22(33)30-18-8-9-28-12-29-18)21(23(25,26)27)31(17)11-14-3-5-15(24)6-4-14/h2-10,12H,11H2,1H3,(H,28,29,30,33).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide?
2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide has a molecular weight of 472.85 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 68912713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).