3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C39H35F6N3O8 — CID 142412817

IUPAC3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CC1CCCCO1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1C[C@@H]1CCCCO1
InChIInChI=1S/C20H18F3NO4.C19H17F3N2O4/c21-20(22,23)28-15-7-4-13(5-8-15)14-6-9-18-17(11-14)24(19(25)27-18)12-16-3-1-2-10-26-16;20-19(21,22)28-13-6-4-12(5-7-13)15-8-9-16-17(23-15)24(18(25)27-16)11-14-3-1-2-10-26-14/h4-9,11,16H,1-3,10,12H2;4-9,14H,1-3,10-11H2/t;14-/m.0/s1
InChIKeyYLIYXADDYUIVAV-SYHXRIJYSA-N
MW787.71 g/mol
LogP8.85
Rot. Bonds8

About 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412817) has the molecular formula C39H35F6N3O8 and a molecular weight of 787.71 g/mol. Its IUPAC name is 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412817
Molecular FormulaC39H35F6N3O8
Molecular Weight787.71 g/mol
Exact Mass787.23
IUPAC Name3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CC1CCCCO1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1C[C@@H]1CCCCO1
InChIInChI=1S/C20H18F3NO4.C19H17F3N2O4/c21-20(22,23)28-15-7-4-13(5-8-15)14-6-9-18-17(11-14)24(19(25)27-18)12-16-3-1-2-10-26-16;20-19(21,22)28-13-6-4-12(5-7-13)15-8-9-16-17(23-15)24(18(25)27-16)11-14-3-1-2-10-26-14/h4-9,11,16H,1-3,10,12H2;4-9,14H,1-3,10-11H2/t;14-/m.0/s1
InChIKeyYLIYXADDYUIVAV-SYHXRIJYSA-N
XLogP8.85
TPSA120.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.71
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one with MolForge

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Related Compounds

Tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
CID 135304337
Tert-butyl 2-[5-[4-(difluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
CID 135304341
Tert-butyl 2-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
CID 135304512
Methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
CID 135304530
3-(3-Oxobutyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 135304543
3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412648
3-(2-Oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412662
3-(Oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412673
5-[2-Methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412680
3-[[(1S)-2,2-difluorocyclopropyl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412684
3-Butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412692
5-[4-(Difluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412714

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412817) is 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CC1CCCCO1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1C[C@@H]1CCCCO1.
What is the InChIKey of 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is YLIYXADDYUIVAV-SYHXRIJYSA-N. The full InChI is InChI=1S/C20H18F3NO4.C19H17F3N2O4/c21-20(22,23)28-15-7-4-13(5-8-15)14-6-9-18-17(11-14)24(19(25)27-18)12-16-3-1-2-10-26-16;20-19(21,22)28-13-6-4-12(5-7-13)15-8-9-16-17(23-15)24(18(25)27-16)11-14-3-1-2-10-26-14/h4-9,11,16H,1-3,10,12H2;4-9,14H,1-3,10-11H2/t;14-/m.0/s1.
What are the key properties of 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 787.71 g/mol, XLogP of 8.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).