(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide

C18H19FN4O2 — CID 56702453

IUPAC(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C18H19FN4O2/c1-23(10-17-21-15-7-4-12(19)9-16(15)22-17)18(25)14(20)8-11-2-5-13(24)6-3-11/h2-7,9,14,24H,8,10,20H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyNHHSETURBPXPII-AWEZNQCLSA-N
MW342.37 g/mol
LogP1.94
Rot. Bonds5

About (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide

(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide (PubChem CID 56702453) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
PubChem CID56702453
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C18H19FN4O2/c1-23(10-17-21-15-7-4-12(19)9-16(15)22-17)18(25)14(20)8-11-2-5-13(24)6-3-11/h2-7,9,14,24H,8,10,20H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyNHHSETURBPXPII-AWEZNQCLSA-N
XLogP1.94
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide (CID 56702453) is (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide is CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
The InChIKey is NHHSETURBPXPII-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-23(10-17-21-15-7-4-12(19)9-16(15)22-17)18(25)14(20)8-11-2-5-13(24)6-3-11/h2-7,9,14,24H,8,10,20H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide has a molecular weight of 342.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 56702453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).