[6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid

C22H13ClF2N4O4 — CID 67376754

IUPAC[6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Cl)c(F)cc3F)cc2[nH]1
InChIInChI=1S/C22H13ClF2N4O4/c23-13-8-17(15(25)9-14(13)24)26-20(31)12-4-2-1-3-11(12)19(30)10-5-6-16-18(7-10)28-21(27-16)29-22(32)33/h1-9H,(H,26,31)(H,32,33)(H2,27,28,29)
InChIKeyBWPJPFBTIVMBQA-UHFFFAOYSA-N
MW470.82 g/mol
LogP5.07
Rot. Bonds5

About [6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid

[6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67376754) has the molecular formula C22H13ClF2N4O4 and a molecular weight of 470.82 g/mol. Its IUPAC name is [6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID67376754
Molecular FormulaC22H13ClF2N4O4
Molecular Weight470.82 g/mol
Exact Mass470.06
IUPAC Name[6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Cl)c(F)cc3F)cc2[nH]1
InChIInChI=1S/C22H13ClF2N4O4/c23-13-8-17(15(25)9-14(13)24)26-20(31)12-4-2-1-3-11(12)19(30)10-5-6-16-18(7-10)28-21(27-16)29-22(32)33/h1-9H,(H,26,31)(H,32,33)(H2,27,28,29)
InChIKeyBWPJPFBTIVMBQA-UHFFFAOYSA-N
XLogP5.07
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.82
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
CID 90879930
methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
CID 90833199
[6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67045052
[6-(2-benzamidobenzoyl)-1H-benzimidazol-2-yl]carbamoyl 2,2,2-trifluoroacetate
CID 87532665
[6-[(2-chlorophenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid;hydrochloride
CID 67736317
methyl N-[6-[2-[(3-methoxyphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
CID 91428587
N-(1H-benzimidazol-2-yl)-5-chloro-2-fluorobenzamide
CID 51229012
[6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid
CID 54715713
4-[(2-chlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190036
N-(1H-benzimidazol-2-yl)-2-fluorobenzamide
CID 2166675
2-(2,6-dichlorophenyl)-N-(2-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 66965567
benzyl 2-[2-(methoxycarbonylamino)-3H-benzimidazole-5-carbonyl]benzoate
CID 67044728

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid (CID 67376754) is [6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Cl)c(F)cc3F)cc2[nH]1.
What is the InChIKey of [6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is BWPJPFBTIVMBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N4O4/c23-13-8-17(15(25)9-14(13)24)26-20(31)12-4-2-1-3-11(12)19(30)10-5-6-16-18(7-10)28-21(27-16)29-22(32)33/h1-9H,(H,26,31)(H,32,33)(H2,27,28,29).
What are the key properties of [6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid?
[6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 470.82 g/mol, XLogP of 5.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 67376754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).