4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide

C28H27F3N6O4 — CID 24798569

IUPAC4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
SMILESCC(=O)NC(Cc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1)C(F)(F)F
InChIInChI=1S/C28H27F3N6O4/c1-15(38)33-22(28(29,30)31)13-16-7-9-18(10-8-16)25(40)37-23(17-5-3-2-4-6-17)24(39)26(41)34-19-11-12-20-21(14-19)36-27(32)35-20/h2-12,14,22-24,39H,13H2,1H3,(H,33,38)(H,34,41)(H,37,40)(H3,32,35,36)
InChIKeyKXJBKLQAYHXCQT-UHFFFAOYSA-N
MW568.56 g/mol
LogP3.23
Rot. Bonds9

About 4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide

4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide (PubChem CID 24798569) has the molecular formula C28H27F3N6O4 and a molecular weight of 568.56 g/mol. Its IUPAC name is 4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
PubChem CID24798569
Molecular FormulaC28H27F3N6O4
Molecular Weight568.56 g/mol
Exact Mass568.20
IUPAC Name4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
SMILESCC(=O)NC(Cc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1)C(F)(F)F
InChIInChI=1S/C28H27F3N6O4/c1-15(38)33-22(28(29,30)31)13-16-7-9-18(10-8-16)25(40)37-23(17-5-3-2-4-6-17)24(39)26(41)34-19-11-12-20-21(14-19)36-27(32)35-20/h2-12,14,22-24,39H,13H2,1H3,(H,33,38)(H,34,41)(H,37,40)(H3,32,35,36)
InChIKeyKXJBKLQAYHXCQT-UHFFFAOYSA-N
XLogP3.23
TPSA162.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 53.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide (CID 24798569) is 4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide is CC(=O)NC(Cc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1)C(F)(F)F.
What is the InChIKey of 4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is KXJBKLQAYHXCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-15(38)33-22(28(29,30)31)13-16-7-9-18(10-8-16)25(40)37-23(17-5-3-2-4-6-17)24(39)26(41)34-19-11-12-20-21(14-19)36-27(32)35-20/h2-12,14,22-24,39H,13H2,1H3,(H,33,38)(H,34,41)(H,37,40)(H3,32,35,36).
What are the key properties of 4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide?
4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 568.56 g/mol, XLogP of 3.23, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 24798569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).