N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C26H16ClF7N4O3 — CID 175994790

IUPACN-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C1CN(CC(F)F)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2N1)C(=O)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C26H16ClF7N4O3/c27-15-2-1-12(28)6-14(15)22-20-16(35-24(40)10-3-11(26(32,33)34)5-13(29)4-10)7-17-23(21(20)25(41)37-22)36-19(39)9-38(17)8-18(30)31/h1-7,18,22H,8-9H2,(H,35,40)(H,36,39)(H,37,41)
InChIKeyOQBPHDLCPRZAPU-UHFFFAOYSA-N
MW600.88 g/mol
LogP5.75
Rot. Bonds5

About N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 175994790) has the molecular formula C26H16ClF7N4O3 and a molecular weight of 600.88 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID175994790
Molecular FormulaC26H16ClF7N4O3
Molecular Weight600.88 g/mol
Exact Mass600.08
IUPAC NameN-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C1CN(CC(F)F)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2N1)C(=O)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C26H16ClF7N4O3/c27-15-2-1-12(28)6-14(15)22-20-16(35-24(40)10-3-11(26(32,33)34)5-13(29)4-10)7-17-23(21(20)25(41)37-22)36-19(39)9-38(17)8-18(30)31/h1-7,18,22H,8-9H2,(H,35,40)(H,36,39)(H,37,41)
InChIKeyOQBPHDLCPRZAPU-UHFFFAOYSA-N
XLogP5.75
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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
cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750281
N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750046
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
[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide
CID 177201900
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-[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
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-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750020
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 175994790) is N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C1CN(CC(F)F)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2N1)C(=O)NC3c1cc(F)ccc1Cl.
What is the InChIKey of N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is OQBPHDLCPRZAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF7N4O3/c27-15-2-1-12(28)6-14(15)22-20-16(35-24(40)10-3-11(26(32,33)34)5-13(29)4-10)7-17-23(21(20)25(41)37-22)36-19(39)9-38(17)8-18(30)31/h1-7,18,22H,8-9H2,(H,35,40)(H,36,39)(H,37,41).
What are the key properties of N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 600.88 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175994790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).