2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide

C28H29F3N6O3 — CID 68932889

IUPAC2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)C(c1ccc(-c2ccccc2C(N)=O)c(C(F)(F)F)c1)C(O)C(=O)Nc1ccc2nc(N)[nH]c2c1
InChIInChI=1S/C28H29F3N6O3/c1-3-37(4-2)23(24(38)26(40)34-16-10-12-21-22(14-16)36-27(33)35-21)15-9-11-18(20(13-15)28(29,30)31)17-7-5-6-8-19(17)25(32)39/h5-14,23-24,38H,3-4H2,1-2H3,(H2,32,39)(H,34,40)(H3,33,35,36)
InChIKeyIXGARVARPQMFJU-UHFFFAOYSA-N
MW554.57 g/mol
LogP4.31
Rot. Bonds9

About 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide

2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 68932889) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide
PubChem CID68932889
Molecular FormulaC28H29F3N6O3
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC Name2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)C(c1ccc(-c2ccccc2C(N)=O)c(C(F)(F)F)c1)C(O)C(=O)Nc1ccc2nc(N)[nH]c2c1
InChIInChI=1S/C28H29F3N6O3/c1-3-37(4-2)23(24(38)26(40)34-16-10-12-21-22(14-16)36-27(33)35-21)15-9-11-18(20(13-15)28(29,30)31)17-7-5-6-8-19(17)25(32)39/h5-14,23-24,38H,3-4H2,1-2H3,(H2,32,39)(H,34,40)(H3,33,35,36)
InChIKeyIXGARVARPQMFJU-UHFFFAOYSA-N
XLogP4.31
TPSA150.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide 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 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide (CID 68932889) is 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide is CCN(CC)C(c1ccc(-c2ccccc2C(N)=O)c(C(F)(F)F)c1)C(O)C(=O)Nc1ccc2nc(N)[nH]c2c1.
What is the InChIKey of 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IXGARVARPQMFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-3-37(4-2)23(24(38)26(40)34-16-10-12-21-22(14-16)36-27(33)35-21)15-9-11-18(20(13-15)28(29,30)31)17-7-5-6-8-19(17)25(32)39/h5-14,23-24,38H,3-4H2,1-2H3,(H2,32,39)(H,34,40)(H3,33,35,36).
What are the key properties of 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide?
2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 554.57 g/mol, XLogP of 4.31, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 68932889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).