2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C31H33F3N4O5 — CID 162308736

IUPAC2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CNCCCN4CCOCC4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N4O3.C2HF3O2/c1-20-31-27-18-24(17-26(29(34)35)28(27)32-20)21-7-9-22(10-8-21)25-6-3-2-5-23(25)19-30-11-4-12-33-13-15-36-16-14-33;3-2(4,5)1(6)7/h2-3,5-10,17-18,30H,4,11-16,19H2,1H3,(H,31,32)(H,34,35);(H,6,7)
InChIKeyHQOJHJSJTPWIEE-UHFFFAOYSA-N
MW598.62 g/mol
LogP5.35
Rot. Bonds9

About 2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 162308736) has the molecular formula C31H33F3N4O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is 2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID162308736
Molecular FormulaC31H33F3N4O5
Molecular Weight598.62 g/mol
Exact Mass598.24
IUPAC Name2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CNCCCN4CCOCC4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N4O3.C2HF3O2/c1-20-31-27-18-24(17-26(29(34)35)28(27)32-20)21-7-9-22(10-8-21)25-6-3-2-5-23(25)19-30-11-4-12-33-13-15-36-16-14-33;3-2(4,5)1(6)7/h2-3,5-10,17-18,30H,4,11-16,19H2,1H3,(H,31,32)(H,34,35);(H,6,7)
InChIKeyHQOJHJSJTPWIEE-UHFFFAOYSA-N
XLogP5.35
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 162308736) is 2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CNCCCN4CCOCC4)cc3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HQOJHJSJTPWIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C2HF3O2/c1-20-31-27-18-24(17-26(29(34)35)28(27)32-20)21-7-9-22(10-8-21)25-6-3-2-5-23(25)19-30-11-4-12-33-13-15-36-16-14-33;3-2(4,5)1(6)7/h2-3,5-10,17-18,30H,4,11-16,19H2,1H3,(H,31,32)(H,34,35);(H,6,7).
What are the key properties of 2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 598.62 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[2-[(3-morpholin-4-ylpropylamino)methyl]phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162308736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).