N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide

C22H21F3N2O4 — CID 86731262

IUPACN-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1ccc2nc(-c3ccc(OCC4CC4(F)F)c(F)c3)oc2c1
InChIInChI=1S/C22H21F3N2O4/c1-12(26-13(2)28)10-29-16-4-5-18-20(8-16)31-21(27-18)14-3-6-19(17(23)7-14)30-11-15-9-22(15,24)25/h3-8,12,15H,9-11H2,1-2H3,(H,26,28)/t12-,15?/m0/s1
InChIKeyAFKALQGUTGHAME-SFVWDYPZSA-N
MW434.41 g/mol
LogP4.57
Rot. Bonds8

About N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide

N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide (PubChem CID 86731262) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide
PubChem CID86731262
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC NameN-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1ccc2nc(-c3ccc(OCC4CC4(F)F)c(F)c3)oc2c1
InChIInChI=1S/C22H21F3N2O4/c1-12(26-13(2)28)10-29-16-4-5-18-20(8-16)31-21(27-18)14-3-6-19(17(23)7-14)30-11-15-9-22(15,24)25/h3-8,12,15H,9-11H2,1-2H3,(H,26,28)/t12-,15?/m0/s1
InChIKeyAFKALQGUTGHAME-SFVWDYPZSA-N
XLogP4.57
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide (CID 86731262) is N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide is CC(=O)N[C@@H](C)COc1ccc2nc(-c3ccc(OCC4CC4(F)F)c(F)c3)oc2c1.
What is the InChIKey of N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
The InChIKey is AFKALQGUTGHAME-SFVWDYPZSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-12(26-13(2)28)10-29-16-4-5-18-20(8-16)31-21(27-18)14-3-6-19(17(23)7-14)30-11-15-9-22(15,24)25/h3-8,12,15H,9-11H2,1-2H3,(H,26,28)/t12-,15?/m0/s1.
What are the key properties of N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide has a molecular weight of 434.41 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide is sourced from PubChem (CID 86731262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).