6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one

C21H12F5N3O4 — CID 149195053

IUPAC6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one
SMILESO=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc2[nH]c(=O)oc2cn1
InChIInChI=1S/C21H12F5N3O4/c22-12-2-1-5-27-19(12)11(10-3-4-17(13(23)6-10)33-21(24,25)26)7-16(30)14-8-15-18(9-28-14)32-20(31)29-15/h1-6,8-9,11H,7H2,(H,29,31)/t11-/m0/s1
InChIKeyXDOVIHDSNBRMFU-NSHDSACASA-N
MW465.33 g/mol
LogP4.49
Rot. Bonds6

About 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one

6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one (PubChem CID 149195053) has the molecular formula C21H12F5N3O4 and a molecular weight of 465.33 g/mol. Its IUPAC name is 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one.

Molecular Properties

Compound Name6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one
PubChem CID149195053
Molecular FormulaC21H12F5N3O4
Molecular Weight465.33 g/mol
Exact Mass465.07
IUPAC Name6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one
SMILESO=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc2[nH]c(=O)oc2cn1
InChIInChI=1S/C21H12F5N3O4/c22-12-2-1-5-27-19(12)11(10-3-4-17(13(23)6-10)33-21(24,25)26)7-16(30)14-8-15-18(9-28-14)32-20(31)29-15/h1-6,8-9,11H,7H2,(H,29,31)/t11-/m0/s1
InChIKeyXDOVIHDSNBRMFU-NSHDSACASA-N
XLogP4.49
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]benzamide
CID 2980791
4-(4-Fluorophenyl)-5-((1-(2-(trifluoromethyl)pyridin-4-yl)pyrrolidin-3-yl)oxy)picolinamide
CID 122539738
N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethoxy)benzamide
CID 177050723
N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
CID 177051328
N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
CID 177051752
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzoxazol-5-yl)carbamate
CID 53687043
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzoxazol-7-yl)carbamate
CID 54090714
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate
CID 54320635
(6-Methyl-3-pyridinyl) 4-[5-(3-fluorophenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 58270712
(6-Methyl-3-pyridinyl) 4-[[2-(3-fluorophenyl)-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 58270731
(2-Methyl-3-pyridinyl) 4-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 58270737
(6-Methyl-3-pyridinyl) 4-[[2-(2-fluorophenyl)-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 58270778

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one?
The IUPAC name of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one (CID 149195053) is 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one.
What is the SMILES notation for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one?
The canonical SMILES for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one is O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc2[nH]c(=O)oc2cn1.
What is the InChIKey of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one?
The InChIKey is XDOVIHDSNBRMFU-NSHDSACASA-N. The full InChI is InChI=1S/C21H12F5N3O4/c22-12-2-1-5-27-19(12)11(10-3-4-17(13(23)6-10)33-21(24,25)26)7-16(30)14-8-15-18(9-28-14)32-20(31)29-15/h1-6,8-9,11H,7H2,(H,29,31)/t11-/m0/s1.
What are the key properties of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one?
6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one has a molecular weight of 465.33 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one is sourced from PubChem (CID 149195053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).