1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid

C26H25F3N4O5 — CID 131709463

IUPAC1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
SMILESCC(C)n1c(=O)n(C)c2ccc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)cc21
InChIInChI=1S/C26H25F3N4O5/c1-13(2)32-21-11-14(7-9-20(21)30(3)24(32)37)31-12-17(23(35)36)22(34)33(25(31)38)19-10-8-15-16(19)5-4-6-18(15)26(27,28)29/h4-7,9,11,13,17,19H,8,10,12H2,1-3H3,(H,35,36)/t17?,19-/m1/s1
InChIKeyQVPAUDQZGSXYGI-WHCXFUJUSA-N
MW530.50 g/mol
LogP4.10
Rot. Bonds4

About 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid

1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (PubChem CID 131709463) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
PubChem CID131709463
Molecular FormulaC26H25F3N4O5
Molecular Weight530.50 g/mol
Exact Mass530.18
IUPAC Name1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
SMILESCC(C)n1c(=O)n(C)c2ccc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)cc21
InChIInChI=1S/C26H25F3N4O5/c1-13(2)32-21-11-14(7-9-20(21)30(3)24(32)37)31-12-17(23(35)36)22(34)33(25(31)38)19-10-8-15-16(19)5-4-6-18(15)26(27,28)29/h4-7,9,11,13,17,19H,8,10,12H2,1-3H3,(H,35,36)/t17?,19-/m1/s1
InChIKeyQVPAUDQZGSXYGI-WHCXFUJUSA-N
XLogP4.10
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (CID 131709463) is 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid is CC(C)n1c(=O)n(C)c2ccc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)cc21.
What is the InChIKey of 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?
The InChIKey is QVPAUDQZGSXYGI-WHCXFUJUSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-13(2)32-21-11-14(7-9-20(21)30(3)24(32)37)31-12-17(23(35)36)22(34)33(25(31)38)19-10-8-15-16(19)5-4-6-18(15)26(27,28)29/h4-7,9,11,13,17,19H,8,10,12H2,1-3H3,(H,35,36)/t17?,19-/m1/s1.
What are the key properties of 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?
1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 530.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).