N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C20H28FN3O4 — CID 122497668

IUPACN-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCCOc1nc2ccc(OCC3CC(OC[C@H](C)NC(C)=O)C3)c(F)c2n1C
InChIInChI=1S/C20H28FN3O4/c1-5-26-20-23-16-6-7-17(18(21)19(16)24(20)4)28-11-14-8-15(9-14)27-10-12(2)22-13(3)25/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,22,25)/t12-,14?,15?/m0/s1
InChIKeyZNPFDQKEAJJLJJ-GRTSSRMGSA-N
MW393.46 g/mol
LogP2.81
Rot. Bonds9

About N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497668) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497668
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC NameN-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCCOc1nc2ccc(OCC3CC(OC[C@H](C)NC(C)=O)C3)c(F)c2n1C
InChIInChI=1S/C20H28FN3O4/c1-5-26-20-23-16-6-7-17(18(21)19(16)24(20)4)28-11-14-8-15(9-14)27-10-12(2)22-13(3)25/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,22,25)/t12-,14?,15?/m0/s1
InChIKeyZNPFDQKEAJJLJJ-GRTSSRMGSA-N
XLogP2.81
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497668) is N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CCOc1nc2ccc(OCC3CC(OC[C@H](C)NC(C)=O)C3)c(F)c2n1C.
What is the InChIKey of N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is ZNPFDQKEAJJLJJ-GRTSSRMGSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-5-26-20-23-16-6-7-17(18(21)19(16)24(20)4)28-11-14-8-15(9-14)27-10-12(2)22-13(3)25/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,22,25)/t12-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 393.46 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[(2-ethoxy-4-fluoro-3-methylbenzimidazol-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).