N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide

C20H21F2N3O4 — CID 67777787

IUPACN-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1ccc(-c2nc3ccc(OCC(C)(F)F)cc3o2)nc1
InChIInChI=1S/C20H21F2N3O4/c1-12(24-13(2)26)10-27-15-5-7-17(23-9-15)19-25-16-6-4-14(8-18(16)29-19)28-11-20(3,21)22/h4-9,12H,10-11H2,1-3H3,(H,24,26)/t12-/m0/s1
InChIKeyIOACJYCMUFUXEG-LBPRGKRZSA-N
MW405.40 g/mol
LogP3.83
Rot. Bonds8

About N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide

N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide (PubChem CID 67777787) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide
PubChem CID67777787
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC NameN-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1ccc(-c2nc3ccc(OCC(C)(F)F)cc3o2)nc1
InChIInChI=1S/C20H21F2N3O4/c1-12(24-13(2)26)10-27-15-5-7-17(23-9-15)19-25-16-6-4-14(8-18(16)29-19)28-11-20(3,21)22/h4-9,12H,10-11H2,1-3H3,(H,24,26)/t12-/m0/s1
InChIKeyIOACJYCMUFUXEG-LBPRGKRZSA-N
XLogP3.83
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide (CID 67777787) is N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide is CC(=O)N[C@@H](C)COc1ccc(-c2nc3ccc(OCC(C)(F)F)cc3o2)nc1.
What is the InChIKey of N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide?
The InChIKey is IOACJYCMUFUXEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-12(24-13(2)26)10-27-15-5-7-17(23-9-15)19-25-16-6-4-14(8-18(16)29-19)28-11-20(3,21)22/h4-9,12H,10-11H2,1-3H3,(H,24,26)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide?
N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide has a molecular weight of 405.40 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide is sourced from PubChem (CID 67777787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).