3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid

C25H21F4N3O2 — CID 157098175

IUPAC3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid
SMILESCC(C)NCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1
InChIInChI=1S/C25H21F4N3O2/c1-12(2)30-10-13-5-4-6-14(7-13)18-20(26)22(28)19(23(29)21(18)27)15-8-16(25(33)34)24-17(9-15)31-11-32(24)3/h4-9,11-12,30H,10H2,1-3H3,(H,33,34)
InChIKeyYUJSJRJRDNYGSG-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.66
Rot. Bonds6

About 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid (PubChem CID 157098175) has the molecular formula C25H21F4N3O2 and a molecular weight of 471.45 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid
PubChem CID157098175
Molecular FormulaC25H21F4N3O2
Molecular Weight471.45 g/mol
Exact Mass471.16
IUPAC Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid
SMILESCC(C)NCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1
InChIInChI=1S/C25H21F4N3O2/c1-12(2)30-10-13-5-4-6-14(7-13)18-20(26)22(28)19(23(29)21(18)27)15-8-16(25(33)34)24-17(9-15)31-11-32(24)3/h4-9,11-12,30H,10H2,1-3H3,(H,33,34)
InChIKeyYUJSJRJRDNYGSG-UHFFFAOYSA-N
XLogP5.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid (CID 157098175) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid is CC(C)NCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1.
What is the InChIKey of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid?
The InChIKey is YUJSJRJRDNYGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O2/c1-12(2)30-10-13-5-4-6-14(7-13)18-20(26)22(28)19(23(29)21(18)27)15-8-16(25(33)34)24-17(9-15)31-11-32(24)3/h4-9,11-12,30H,10H2,1-3H3,(H,33,34).
What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid?
3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid has a molecular weight of 471.45 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 157098175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).