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

C21H21F3N2O4 — CID 90354406

IUPACN-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1ccc2nc(-c3ccc(OCC(C)(F)F)c(F)c3)oc2c1
InChIInChI=1S/C21H21F3N2O4/c1-12(25-13(2)27)10-28-15-5-6-17-19(9-15)30-20(26-17)14-4-7-18(16(22)8-14)29-11-21(3,23)24/h4-9,12H,10-11H2,1-3H3,(H,25,27)/t12-/m0/s1
InChIKeyYQFBLNDDNUEISU-LBPRGKRZSA-N
MW422.40 g/mol
LogP4.57
Rot. Bonds8

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

N-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide (PubChem CID 90354406) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide
PubChem CID90354406
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC NameN-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1ccc2nc(-c3ccc(OCC(C)(F)F)c(F)c3)oc2c1
InChIInChI=1S/C21H21F3N2O4/c1-12(25-13(2)27)10-28-15-5-6-17-19(9-15)30-20(26-17)14-4-7-18(16(22)8-14)29-11-21(3,23)24/h4-9,12H,10-11H2,1-3H3,(H,25,27)/t12-/m0/s1
InChIKeyYQFBLNDDNUEISU-LBPRGKRZSA-N
XLogP4.57
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
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-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide (CID 90354406) is N-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-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-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide is CC(=O)N[C@@H](C)COc1ccc2nc(-c3ccc(OCC(C)(F)F)c(F)c3)oc2c1.
What is the InChIKey of N-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
The InChIKey is YQFBLNDDNUEISU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-12(25-13(2)27)10-28-15-5-6-17-19(9-15)30-20(26-17)14-4-7-18(16(22)8-14)29-11-21(3,23)24/h4-9,12H,10-11H2,1-3H3,(H,25,27)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide?
N-[(2S)-1-[[2-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide has a molecular weight of 422.40 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-difluoropropoxy)-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide is sourced from PubChem (CID 90354406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).