2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate

C18H11F4N5O3 — CID 122705080

IUPAC2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(-c3n[nH]c(=O)c4ccc(F)cc34)cc2[nH]1)OCC(F)(F)F
InChIInChI=1S/C18H11F4N5O3/c19-9-2-3-10-11(6-9)14(26-27-15(10)28)8-1-4-12-13(5-8)24-16(23-12)25-17(29)30-7-18(20,21)22/h1-6H,7H2,(H,27,28)(H2,23,24,25,29)
InChIKeyDVUSFTXLLVNWLB-UHFFFAOYSA-N
MW421.31 g/mol
LogP3.72
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate

2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 122705080) has the molecular formula C18H11F4N5O3 and a molecular weight of 421.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID122705080
Molecular FormulaC18H11F4N5O3
Molecular Weight421.31 g/mol
Exact Mass421.08
IUPAC Name2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(-c3n[nH]c(=O)c4ccc(F)cc34)cc2[nH]1)OCC(F)(F)F
InChIInChI=1S/C18H11F4N5O3/c19-9-2-3-10-11(6-9)14(26-27-15(10)28)8-1-4-12-13(5-8)24-16(23-12)25-17(29)30-7-18(20,21)22/h1-6H,7H2,(H,27,28)(H2,23,24,25,29)
InChIKeyDVUSFTXLLVNWLB-UHFFFAOYSA-N
XLogP3.72
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one
CID 146383801
N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
CID 137355110
N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 137354795
1-cyclopropyl-3-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]urea
CID 122705027
4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one
CID 146383778
prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate
CID 21366127
2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 160807233
[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid
CID 137355328
ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 160533402
propyl N-[6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]carbamate
CID 154418731
1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426159

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 122705080) is 2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate is O=C(Nc1nc2ccc(-c3n[nH]c(=O)c4ccc(F)cc34)cc2[nH]1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is DVUSFTXLLVNWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N5O3/c19-9-2-3-10-11(6-9)14(26-27-15(10)28)8-1-4-12-13(5-8)24-16(23-12)25-17(29)30-7-18(20,21)22/h1-6H,7H2,(H,27,28)(H2,23,24,25,29).
What are the key properties of 2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 421.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 122705080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).