N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide

C24H22FN5O3 — CID 24797846

IUPACN-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1F
InChIInChI=1S/C24H22FN5O3/c1-13-7-8-15(11-17(13)25)22(32)30-20(14-5-3-2-4-6-14)21(31)23(33)27-16-9-10-18-19(12-16)29-24(26)28-18/h2-12,20-21,31H,1H3,(H,27,33)(H,30,32)(H3,26,28,29)
InChIKeyRABTVSHLVHGKKA-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.06
Rot. Bonds6

About N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide

N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide (PubChem CID 24797846) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide
PubChem CID24797846
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC NameN-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1F
InChIInChI=1S/C24H22FN5O3/c1-13-7-8-15(11-17(13)25)22(32)30-20(14-5-3-2-4-6-14)21(31)23(33)27-16-9-10-18-19(12-16)29-24(26)28-18/h2-12,20-21,31H,1H3,(H,27,33)(H,30,32)(H3,26,28,29)
InChIKeyRABTVSHLVHGKKA-UHFFFAOYSA-N
XLogP3.06
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide (CID 24797846) is N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1F.
What is the InChIKey of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide?
The InChIKey is RABTVSHLVHGKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-13-7-8-15(11-17(13)25)22(32)30-20(14-5-3-2-4-6-14)21(31)23(33)27-16-9-10-18-19(12-16)29-24(26)28-18/h2-12,20-21,31H,1H3,(H,27,33)(H,30,32)(H3,26,28,29).
What are the key properties of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide?
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide has a molecular weight of 447.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 24797846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).