N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid

C27H29F3N4O5 — CID 122690368

IUPACN-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCNCC1(c2nc3ccc(C(=O)NO)cc3[nH]2)C=CC(c2ccccc2)=CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O3.C2HF3O2/c1-32-15-5-14-26-17-25(12-10-19(11-13-25)18-6-3-2-4-7-18)24-27-21-9-8-20(23(30)29-31)16-22(21)28-24;3-2(4,5)1(6)7/h2-4,6-12,16,26,31H,5,13-15,17H2,1H3,(H,27,28)(H,29,30);(H,6,7)
InChIKeyRNBITNZRSLYVBF-UHFFFAOYSA-N
MW546.55 g/mol
LogP4.22
Rot. Bonds9

About N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122690368) has the molecular formula C27H29F3N4O5 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID122690368
Molecular FormulaC27H29F3N4O5
Molecular Weight546.55 g/mol
Exact Mass546.21
IUPAC NameN-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCNCC1(c2nc3ccc(C(=O)NO)cc3[nH]2)C=CC(c2ccccc2)=CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O3.C2HF3O2/c1-32-15-5-14-26-17-25(12-10-19(11-13-25)18-6-3-2-4-7-18)24-27-21-9-8-20(23(30)29-31)16-22(21)28-24;3-2(4,5)1(6)7/h2-4,6-12,16,26,31H,5,13-15,17H2,1H3,(H,27,28)(H,29,30);(H,6,7)
InChIKeyRNBITNZRSLYVBF-UHFFFAOYSA-N
XLogP4.22
TPSA136.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide
CID 122690369
N-hydroxy-2-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 122690152
2-ethyl-N-(3-methoxypropyl)-3H-benzimidazole-5-carboxamide
CID 110765504
N-hydroxy-2-(3-phenylphenyl)-3H-benzimidazole-5-carboxamide
CID 122690127
N-hydroxy-2-(2-phenylphenyl)-3H-benzimidazole-5-carboxamide
CID 122690172
2-ethyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 110765503
N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 122690134
2-(4-tert-butylphenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690183
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
4-hydroxy-3-(methanesulfonamido)-N-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzamide
CID 175391213
N-hydroxy-2-naphthalen-2-yl-3H-benzimidazole-5-carboxamide
CID 122690256
N-hydroxy-3-oxo-2-(2-phenylethyl)-4H-quinoxaline-6-carboxamide
CID 71815543

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 122690368) is N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is COCCCNCC1(c2nc3ccc(C(=O)NO)cc3[nH]2)C=CC(c2ccccc2)=CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RNBITNZRSLYVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3.C2HF3O2/c1-32-15-5-14-26-17-25(12-10-19(11-13-25)18-6-3-2-4-7-18)24-27-21-9-8-20(23(30)29-31)16-22(21)28-24;3-2(4,5)1(6)7/h2-4,6-12,16,26,31H,5,13-15,17H2,1H3,(H,27,28)(H,29,30);(H,6,7).
What are the key properties of N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.55 g/mol, XLogP of 4.22, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122690368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).