N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

C37H28F6N6O7 — CID 142412835

IUPACN,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
SMILESCN(C)C(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ccncn1
InChIInChI=1S/C19H12F3N3O3.C18H16F3N3O4/c20-19(21,22)28-15-4-1-12(2-5-15)13-3-6-17-16(9-13)25(18(26)27-17)10-14-7-8-23-11-24-14;1-23(2)15(25)9-10-24-16-14(27-17(24)26)8-7-13(22-16)11-3-5-12(6-4-11)28-18(19,20)21/h1-9,11H,10H2;3-8H,9-10H2,1-2H3
InChIKeyXDCQBHCGNBHIOQ-UHFFFAOYSA-N
MW782.65 g/mol
LogP7.03
Rot. Bonds9

About N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (PubChem CID 142412835) has the molecular formula C37H28F6N6O7 and a molecular weight of 782.65 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
PubChem CID142412835
Molecular FormulaC37H28F6N6O7
Molecular Weight782.65 g/mol
Exact Mass782.19
IUPAC NameN,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
SMILESCN(C)C(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ccncn1
InChIInChI=1S/C19H12F3N3O3.C18H16F3N3O4/c20-19(21,22)28-15-4-1-12(2-5-15)13-3-6-17-16(9-13)25(18(26)27-17)10-14-7-8-23-11-24-14;1-23(2)15(25)9-10-24-16-14(27-17(24)26)8-7-13(22-16)11-3-5-12(6-4-11)28-18(19,20)21/h1-9,11H,10H2;3-8H,9-10H2,1-2H3
InChIKeyXDCQBHCGNBHIOQ-UHFFFAOYSA-N
XLogP7.03
TPSA147.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.65
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

(R or S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2(3H)-one
CID 131964654
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-(tetrahydro-2H-pyran-4-ylmethyl)-1,3-benzoxazol-2(3H)-one
CID 131964659
3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-1,3-benzoxazol-2(3H)-one
CID 131964866
(R or S)-3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-1,3-benzoxazol-2(3H)-one
CID 131964869
5-[[3-(Methoxymethyl)-3-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 42644139
2-[1-(4-Fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
CID 71598621
1-[2-[4-(6-Methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 118596827
Tert-butyl 2-(2-methoxypyridin-4-yl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
CID 122608776
5-[5-fluoro-2-[[6-[2-(methylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 135202465
5-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 135202479
tert-butyl 2-[[5-fluoro-4-(2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 135202527
tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 135202538

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The IUPAC name of N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (CID 142412835) is N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The canonical SMILES for N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is CN(C)C(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ccncn1.
What is the InChIKey of N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The InChIKey is XDCQBHCGNBHIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3.C18H16F3N3O4/c20-19(21,22)28-15-4-1-12(2-5-15)13-3-6-17-16(9-13)25(18(26)27-17)10-14-7-8-23-11-24-14;1-23(2)15(25)9-10-24-16-14(27-17(24)26)8-7-13(22-16)11-3-5-12(6-4-11)28-18(19,20)21/h1-9,11H,10H2;3-8H,9-10H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one has a molecular weight of 782.65 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanamide;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 142412835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).