1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C25H18F5N3O4 — CID 90260451

IUPAC1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH]c3c(c2=O)CCCC3)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C25H18F5N3O4/c26-14-6-7-17(27)12(9-14)11-32-19-8-5-13(25(28,29)30)10-16(19)20(21(32)23(35)36)33-22(34)15-3-1-2-4-18(15)31-24(33)37/h5-10H,1-4,11H2,(H,31,37)(H,35,36)
InChIKeyALEXOVJSSJRQEQ-UHFFFAOYSA-N
MW519.43 g/mol
LogP4.40
Rot. Bonds4

About 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 90260451) has the molecular formula C25H18F5N3O4 and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID90260451
Molecular FormulaC25H18F5N3O4
Molecular Weight519.43 g/mol
Exact Mass519.12
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH]c3c(c2=O)CCCC3)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C25H18F5N3O4/c26-14-6-7-17(27)12(9-14)11-32-19-8-5-13(25(28,29)30)10-16(19)20(21(32)23(35)36)33-22(34)15-3-1-2-4-18(15)31-24(33)37/h5-10H,1-4,11H2,(H,31,37)(H,35,36)
InChIKeyALEXOVJSSJRQEQ-UHFFFAOYSA-N
XLogP4.40
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 90260451) is 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1c(-n2c(=O)[nH]c3c(c2=O)CCCC3)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is ALEXOVJSSJRQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N3O4/c26-14-6-7-17(27)12(9-14)11-32-19-8-5-13(25(28,29)30)10-16(19)20(21(32)23(35)36)33-22(34)15-3-1-2-4-18(15)31-24(33)37/h5-10H,1-4,11H2,(H,31,37)(H,35,36).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 519.43 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 90260451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).