N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C23H13ClF5N3O3 — CID 170750941

IUPACN-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=O)NCO2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H13ClF5N3O3/c24-14-2-1-11(25)6-13(14)19-17-15(7-16-20(30-8-35-16)18(17)22(34)32-19)31-21(33)9-3-10(23(27,28)29)5-12(26)4-9/h1-7,19,30H,8H2,(H,31,33)(H,32,34)
InChIKeyPYTPBUAFNDENCH-UHFFFAOYSA-N
MW509.82 g/mol
LogP5.48
Rot. Bonds3

About N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750941) has the molecular formula C23H13ClF5N3O3 and a molecular weight of 509.82 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID170750941
Molecular FormulaC23H13ClF5N3O3
Molecular Weight509.82 g/mol
Exact Mass509.06
IUPAC NameN-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=O)NCO2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H13ClF5N3O3/c24-14-2-1-11(25)6-13(14)19-17-15(7-16-20(30-8-35-16)18(17)22(34)32-19)31-21(33)9-3-10(23(27,28)29)5-12(26)4-9/h1-7,19,30H,8H2,(H,31,33)(H,32,34)
InChIKeyPYTPBUAFNDENCH-UHFFFAOYSA-N
XLogP5.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994754
N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 174313016
N-[6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750860
N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750895
N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 174313731
N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750966
N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750022
N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3,7-trideuterio-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994656
N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750035
N-[(6S)-6-(2-chloro-5-fluorophenyl)-1,3-diethyl-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177200941
N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171545150
N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619662

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750941) is N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=O)NCO2)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is PYTPBUAFNDENCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF5N3O3/c24-14-2-1-11(25)6-13(14)19-17-15(7-16-20(30-8-35-16)18(17)22(34)32-19)31-21(33)9-3-10(23(27,28)29)5-12(26)4-9/h1-7,19,30H,8H2,(H,31,33)(H,32,34).
What are the key properties of N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 509.82 g/mol, XLogP of 5.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).