[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C25H18F4N4O5 — CID 87247245

IUPAC[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1
InChIInChI=1S/C25H18F4N4O5/c1-32(23(35)36)22-30-18-10-9-13(11-19(18)31-22)24(37)17-8-3-2-7-16(17)20(34)33(24)14-5-4-6-15(12-14)38-25(28,29)21(26)27/h2-12,21,37H,1H3,(H,30,31)(H,35,36)
InChIKeyJDOPVRJEKZHGQF-UHFFFAOYSA-N
MW530.43 g/mol
LogP4.77
Rot. Bonds6

About [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 87247245) has the molecular formula C25H18F4N4O5 and a molecular weight of 530.43 g/mol. Its IUPAC name is [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID87247245
Molecular FormulaC25H18F4N4O5
Molecular Weight530.43 g/mol
Exact Mass530.12
IUPAC Name[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1
InChIInChI=1S/C25H18F4N4O5/c1-32(23(35)36)22-30-18-10-9-13(11-19(18)31-22)24(37)17-8-3-2-7-16(17)20(34)33(24)14-5-4-6-15(12-14)38-25(28,29)21(26)27/h2-12,21,37H,1H3,(H,30,31)(H,35,36)
InChIKeyJDOPVRJEKZHGQF-UHFFFAOYSA-N
XLogP4.77
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-({[4-({2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-6-yl}oxy)phenyl]carbamoyl}amino)benzoic acid
CID 10276395
Benzimidazole-urea, 47
CID 17755232
methyl N-{6-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}methyl)phenoxy]-1H-1,3-benzodiazol-2-yl}carbamate
CID 17755746
(2e)-2-(3-Fluoranyl-4-Methoxy-Phenyl)imino-1-[[2-(Trifluoromethyl)phenyl]methyl]-3h-Benzimidazole-5-Carboxylic Acid
CID 25165666
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
1''-(5-methoxy-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4''-piperidin]-3-one
CID 22325338
2-[4-[[5-(cyclopropylmethoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid
CID 152154425
methyl N-[6-(4-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 17755327
KSP Inhibitor, 4c
CID 25165270
2-[(4,6-difluoro-7-hydroxy-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414211
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1H-pyrrol-2-yl)benzamide
CID 44428103
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid
CID 118733060

Frequently Asked Questions

What is the IUPAC name of [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 87247245) is [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1.
What is the InChIKey of [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is JDOPVRJEKZHGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O5/c1-32(23(35)36)22-30-18-10-9-13(11-19(18)31-22)24(37)17-8-3-2-7-16(17)20(34)33(24)14-5-4-6-15(12-14)38-25(28,29)21(26)27/h2-12,21,37H,1H3,(H,30,31)(H,35,36).
What are the key properties of [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 530.43 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87247245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).