4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid

C29H26F3N5O2 — CID 71463556

IUPAC4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
SMILESCN(C)CCCn1c(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)nc2cc(-c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H26F3N5O2/c1-36(2)14-3-15-37-25-13-10-21(18-4-6-20(7-5-18)28(38)39)16-24(25)34-27(37)23-17-33-35-26(23)19-8-11-22(12-9-19)29(30,31)32/h4-13,16-17H,3,14-15H2,1-2H3,(H,33,35)(H,38,39)
InChIKeyFNFVCROHYUAPCX-UHFFFAOYSA-N
MW533.55 g/mol
LogP6.43
Rot. Bonds8

About 4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid

4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid (PubChem CID 71463556) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
PubChem CID71463556
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Name4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
SMILESCN(C)CCCn1c(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)nc2cc(-c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H26F3N5O2/c1-36(2)14-3-15-37-25-13-10-21(18-4-6-20(7-5-18)28(38)39)16-24(25)34-27(37)23-17-33-35-26(23)19-8-11-22(12-9-19)29(30,31)32/h4-13,16-17H,3,14-15H2,1-2H3,(H,33,35)(H,38,39)
InChIKeyFNFVCROHYUAPCX-UHFFFAOYSA-N
XLogP6.43
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid (CID 71463556) is 4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid is CN(C)CCCn1c(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)nc2cc(-c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The InChIKey is FNFVCROHYUAPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-36(2)14-3-15-37-25-13-10-21(18-4-6-20(7-5-18)28(38)39)16-24(25)34-27(37)23-17-33-35-26(23)19-8-11-22(12-9-19)29(30,31)32/h4-13,16-17H,3,14-15H2,1-2H3,(H,33,35)(H,38,39).
What are the key properties of 4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid has a molecular weight of 533.55 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(dimethylamino)propyl]-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid is sourced from PubChem (CID 71463556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).