3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione

C103H90F5N7O10 — CID 159712586

IUPAC3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione
SMILESFc1ccccc1-c1ccccc1.Nc1ccc2nc[nH]c2c1.O=C(CCCc1ccc(-c2ccccc2F)cc1)Cc1ccc2nc[nH]c2c1.O=C(CCCc1ccc(-c2ccccc2F)cc1)Cc1ccc2nc[nH]c2c1.O=C(O)CCC(=O)c1ccc(-c2ccccc2F)cc1.O=C(O)CCCc1ccc(-c2ccccc2F)cc1.O=C1CCC(=O)O1
InChIInChI=1S/2C24H21FN2O.C16H13FO3.C16H15FO2.C12H9F.C7H7N3.C4H4O3/c2*25-22-7-2-1-6-21(22)19-11-8-17(9-12-19)4-3-5-20(28)14-18-10-13-23-24(15-18)27-16-26-23;17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15(18)9-10-16(19)20;17-15-6-2-1-5-14(15)13-10-8-12(9-11-13)4-3-7-16(18)19;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;8-5-1-2-6-7(3-5)10-4-9-6;5-3-1-2-4(6)7-3/h2*1-2,6-13,15-16H,3-5,14H2,(H,26,27);1-8H,9-10H2,(H,19,20);1-2,5-6,8-11H,3-4,7H2,(H,18,19);1-9H;1-4H,8H2,(H,9,10);1-2H2
InChIKeyMZAKKSWAFASPQO-UHFFFAOYSA-N
MW1680.88 g/mol
LogP22.93
Rot. Bonds25

About 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione

3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione (PubChem CID 159712586) has the molecular formula C103H90F5N7O10 and a molecular weight of 1680.88 g/mol. Its IUPAC name is 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione.

Molecular Properties

Compound Name3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione
PubChem CID159712586
Molecular FormulaC103H90F5N7O10
Molecular Weight1680.88 g/mol
Exact Mass1679.67
IUPAC Name3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione
SMILESFc1ccccc1-c1ccccc1.Nc1ccc2nc[nH]c2c1.O=C(CCCc1ccc(-c2ccccc2F)cc1)Cc1ccc2nc[nH]c2c1.O=C(CCCc1ccc(-c2ccccc2F)cc1)Cc1ccc2nc[nH]c2c1.O=C(O)CCC(=O)c1ccc(-c2ccccc2F)cc1.O=C(O)CCCc1ccc(-c2ccccc2F)cc1.O=C1CCC(=O)O1
InChIInChI=1S/2C24H21FN2O.C16H13FO3.C16H15FO2.C12H9F.C7H7N3.C4H4O3/c2*25-22-7-2-1-6-21(22)19-11-8-17(9-12-19)4-3-5-20(28)14-18-10-13-23-24(15-18)27-16-26-23;17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15(18)9-10-16(19)20;17-15-6-2-1-5-14(15)13-10-8-12(9-11-13)4-3-7-16(18)19;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;8-5-1-2-6-7(3-5)10-4-9-6;5-3-1-2-4(6)7-3/h2*1-2,6-13,15-16H,3-5,14H2,(H,26,27);1-8H,9-10H2,(H,19,20);1-2,5-6,8-11H,3-4,7H2,(H,18,19);1-9H;1-4H,8H2,(H,9,10);1-2H2
InChIKeyMZAKKSWAFASPQO-UHFFFAOYSA-N
XLogP22.93
TPSA281.24 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001680.88
LogP ≤ 522.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione with MolForge

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Related Compounds

acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;4-(4-oxocyclohexyl)benzonitrile;oxolane
CID 157978910
acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane
CID 158605045
3H-benzimidazol-5-amine;bis(N-(3H-benzimidazol-5-yl)-4-[4-(2-fluorophenyl)phenyl]butanamide);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione
CID 165037805

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione?
The IUPAC name of 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione (CID 159712586) is 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione.
What is the SMILES notation for 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione?
The canonical SMILES for 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione is Fc1ccccc1-c1ccccc1.Nc1ccc2nc[nH]c2c1.O=C(CCCc1ccc(-c2ccccc2F)cc1)Cc1ccc2nc[nH]c2c1.O=C(CCCc1ccc(-c2ccccc2F)cc1)Cc1ccc2nc[nH]c2c1.O=C(O)CCC(=O)c1ccc(-c2ccccc2F)cc1.O=C(O)CCCc1ccc(-c2ccccc2F)cc1.O=C1CCC(=O)O1.
What is the InChIKey of 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione?
The InChIKey is MZAKKSWAFASPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21FN2O.C16H13FO3.C16H15FO2.C12H9F.C7H7N3.C4H4O3/c2*25-22-7-2-1-6-21(22)19-11-8-17(9-12-19)4-3-5-20(28)14-18-10-13-23-24(15-18)27-16-26-23;17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15(18)9-10-16(19)20;17-15-6-2-1-5-14(15)13-10-8-12(9-11-13)4-3-7-16(18)19;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;8-5-1-2-6-7(3-5)10-4-9-6;5-3-1-2-4(6)7-3/h2*1-2,6-13,15-16H,3-5,14H2,(H,26,27);1-8H,9-10H2,(H,19,20);1-2,5-6,8-11H,3-4,7H2,(H,18,19);1-9H;1-4H,8H2,(H,9,10);1-2H2.
What are the key properties of 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione?
3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione has a molecular weight of 1680.88 g/mol, XLogP of 22.93, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-amine;bis(1-(3H-benzimidazol-5-yl)-5-[4-(2-fluorophenyl)phenyl]pentan-2-one);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione is sourced from PubChem (CID 159712586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).