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

C46H32Cl2F6N8O4 — CID 87691767

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.Cc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncn1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/2C23H16ClF3N4O2/c2*1-13-2-7-17-16(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*2-10,12H,11H2,1H3,(H,28,29,30,33)
InChIKeyTXUKRSRUUHHZID-UHFFFAOYSA-N
MW945.71 g/mol
LogP10.56
Rot. Bonds10

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 87691767) has the molecular formula C46H32Cl2F6N8O4 and a molecular weight of 945.71 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 CID87691767
Molecular FormulaC46H32Cl2F6N8O4
Molecular Weight945.71 g/mol
Exact Mass944.18
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.Cc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncn1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/2C23H16ClF3N4O2/c2*1-13-2-7-17-16(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*2-10,12H,11H2,1H3,(H,28,29,30,33)
InChIKeyTXUKRSRUUHHZID-UHFFFAOYSA-N
XLogP10.56
TPSA153.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.71
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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 87691767) 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.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 TXUKRSRUUHHZID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H16ClF3N4O2/c2*1-13-2-7-17-16(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*2-10,12H,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 945.71 g/mol, XLogP of 10.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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 87691767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).