2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one

C30H21F2N5O2 — CID 152755136

IUPAC2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
SMILESO=C(C(=C(O)c1cc(F)cc(F)c1)c1nc2ccc(NCc3ccc4nc[nH]c4c3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C30H21F2N5O2/c31-20-11-19(12-21(32)13-20)29(39)27(28(38)18-4-2-1-3-5-18)30-36-24-9-7-22(14-26(24)37-30)33-15-17-6-8-23-25(10-17)35-16-34-23/h1-14,16,33,39H,15H2,(H,34,35)(H,36,37)
InChIKeyICBRKVYRKDAMKC-UHFFFAOYSA-N
MW521.53 g/mol
LogP6.64
Rot. Bonds7

About 2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one

2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one (PubChem CID 152755136) has the molecular formula C30H21F2N5O2 and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
PubChem CID152755136
Molecular FormulaC30H21F2N5O2
Molecular Weight521.53 g/mol
Exact Mass521.17
IUPAC Name2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
SMILESO=C(C(=C(O)c1cc(F)cc(F)c1)c1nc2ccc(NCc3ccc4nc[nH]c4c3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C30H21F2N5O2/c31-20-11-19(12-21(32)13-20)29(39)27(28(38)18-4-2-1-3-5-18)30-36-24-9-7-22(14-26(24)37-30)33-15-17-6-8-23-25(10-17)35-16-34-23/h1-14,16,33,39H,15H2,(H,34,35)(H,36,37)
InChIKeyICBRKVYRKDAMKC-UHFFFAOYSA-N
XLogP6.64
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea
CID 152744628
3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid
CID 152763372
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride
CID 157182034
1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one
CID 152746057
(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 135962001
2-(3H-benzimidazol-5-yl)-N-(4-fluorophenyl)acetamide
CID 110772459
N-[2-(3H-benzimidazol-5-ylmethylamino)-2-oxoethyl]benzamide
CID 110794693
3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 59807490
N-(3H-benzimidazol-5-ylmethyl)-3-(4-fluorophenyl)propanamide
CID 110785494
N-(3H-benzimidazol-5-ylmethyl)-2-(2-fluorophenoxy)acetamide
CID 110785509
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one?
The IUPAC name of 2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one (CID 152755136) is 2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one is O=C(C(=C(O)c1cc(F)cc(F)c1)c1nc2ccc(NCc3ccc4nc[nH]c4c3)cc2[nH]1)c1ccccc1.
What is the InChIKey of 2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one?
The InChIKey is ICBRKVYRKDAMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N5O2/c31-20-11-19(12-21(32)13-20)29(39)27(28(38)18-4-2-1-3-5-18)30-36-24-9-7-22(14-26(24)37-30)33-15-17-6-8-23-25(10-17)35-16-34-23/h1-14,16,33,39H,15H2,(H,34,35)(H,36,37).
What are the key properties of 2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one?
2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one has a molecular weight of 521.53 g/mol, XLogP of 6.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one is sourced from PubChem (CID 152755136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).