(2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide

C21H25FN4O3 — CID 46701174

IUPAC(2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide
SMILESC[C@H](NCc1nc2ccc(Oc3ccc(F)cc3)cc2n1CC(C)(C)O)C(N)=O
InChIInChI=1S/C21H25FN4O3/c1-13(20(23)27)24-11-19-25-17-9-8-16(29-15-6-4-14(22)5-7-15)10-18(17)26(19)12-21(2,3)28/h4-10,13,24,28H,11-12H2,1-3H3,(H2,23,27)/t13-/m0/s1
InChIKeyOVKSNLVTXMRYAZ-ZDUSSCGKSA-N
MW400.45 g/mol
LogP2.70
Rot. Bonds8

About (2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide

(2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide (PubChem CID 46701174) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is (2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide
PubChem CID46701174
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name(2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide
SMILESC[C@H](NCc1nc2ccc(Oc3ccc(F)cc3)cc2n1CC(C)(C)O)C(N)=O
InChIInChI=1S/C21H25FN4O3/c1-13(20(23)27)24-11-19-25-17-9-8-16(29-15-6-4-14(22)5-7-15)10-18(17)26(19)12-21(2,3)28/h4-10,13,24,28H,11-12H2,1-3H3,(H2,23,27)/t13-/m0/s1
InChIKeyOVKSNLVTXMRYAZ-ZDUSSCGKSA-N
XLogP2.70
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide (CID 46701174) is (2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide is C[C@H](NCc1nc2ccc(Oc3ccc(F)cc3)cc2n1CC(C)(C)O)C(N)=O.
What is the InChIKey of (2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide?
The InChIKey is OVKSNLVTXMRYAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-13(20(23)27)24-11-19-25-17-9-8-16(29-15-6-4-14(22)5-7-15)10-18(17)26(19)12-21(2,3)28/h4-10,13,24,28H,11-12H2,1-3H3,(H2,23,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide?
(2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide has a molecular weight of 400.45 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide is sourced from PubChem (CID 46701174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).