5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid

C25H27ClFN5O3 — CID 175520840

IUPAC5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid
SMILESCC(C)(CCC(C)(Nc1nc2c(Cn3cc[nH]c3=O)cccc2[nH]1)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C25H27ClFN5O3/c1-24(2,21(33)34)9-10-25(3,16-7-8-18(27)17(26)13-16)31-22-29-19-6-4-5-15(20(19)30-22)14-32-12-11-28-23(32)35/h4-8,11-13H,9-10,14H2,1-3H3,(H,28,35)(H,33,34)(H2,29,30,31)
InChIKeyNNHOMIACEOLYAA-UHFFFAOYSA-N
MW499.97 g/mol
LogP5.11
Rot. Bonds9

About 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid

5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid (PubChem CID 175520840) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid
PubChem CID175520840
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC Name5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid
SMILESCC(C)(CCC(C)(Nc1nc2c(Cn3cc[nH]c3=O)cccc2[nH]1)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C25H27ClFN5O3/c1-24(2,21(33)34)9-10-25(3,16-7-8-18(27)17(26)13-16)31-22-29-19-6-4-5-15(20(19)30-22)14-32-12-11-28-23(32)35/h4-8,11-13H,9-10,14H2,1-3H3,(H,28,35)(H,33,34)(H2,29,30,31)
InChIKeyNNHOMIACEOLYAA-UHFFFAOYSA-N
XLogP5.11
TPSA115.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid with MolForge

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Related Compounds

5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid
CID 175520857
2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol
CID 170537511
3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea
CID 169080843
[2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 170537572
N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine
CID 170537574
1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea
CID 174058314
2-anilino-2-(3-chloro-4-fluorophenyl)propanoic acid
CID 60991913
2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 170537495
N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine
CID 169186749
2-[[2-(3,4-dichlorophenyl)-2-methylpropyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide
CID 170578668
2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689107
2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 43754391

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid (CID 175520840) is 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid is CC(C)(CCC(C)(Nc1nc2c(Cn3cc[nH]c3=O)cccc2[nH]1)c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid?
The InChIKey is NNHOMIACEOLYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-24(2,21(33)34)9-10-25(3,16-7-8-18(27)17(26)13-16)31-22-29-19-6-4-5-15(20(19)30-22)14-32-12-11-28-23(32)35/h4-8,11-13H,9-10,14H2,1-3H3,(H,28,35)(H,33,34)(H2,29,30,31).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid?
5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid has a molecular weight of 499.97 g/mol, XLogP of 5.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid is sourced from PubChem (CID 175520840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).