N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide

C22H17F3N2O8 — CID 162545021

IUPACN-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O8/c23-22(24,25)8-3-1-2-7(4-8)20(32)26-13-11-9-5-10-19(35-6-34-10)15(28)12(9)21(33)27-14(11)17(30)18(31)16(13)29/h1-5,11,13-14,16,18,28-29,31H,6H2,(H,26,32)(H,27,33)/t11-,13+,14+,16-,18+/m0/s1
InChIKeyYBCQXJATNKNJAQ-RURNSZLFSA-N
MW494.38 g/mol
LogP0.44
Rot. Bonds2

About N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide

N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide (PubChem CID 162545021) has the molecular formula C22H17F3N2O8 and a molecular weight of 494.38 g/mol. Its IUPAC name is N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide
PubChem CID162545021
Molecular FormulaC22H17F3N2O8
Molecular Weight494.38 g/mol
Exact Mass494.09
IUPAC NameN-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O8/c23-22(24,25)8-3-1-2-7(4-8)20(32)26-13-11-9-5-10-19(35-6-34-10)15(28)12(9)21(33)27-14(11)17(30)18(31)16(13)29/h1-5,11,13-14,16,18,28-29,31H,6H2,(H,26,32)(H,27,33)/t11-,13+,14+,16-,18+/m0/s1
InChIKeyYBCQXJATNKNJAQ-RURNSZLFSA-N
XLogP0.44
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide
CID 75090064
N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide
CID 58275655
[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]carbamic acid
CID 89477231
N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide
CID 143932856
2,3,4,7-tetrahydroxy-1-(2-methylpropylamino)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 75092685
N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide
CID 54233560
(2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 24888046
3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxamide
CID 136525672
N-(3-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 79886276
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-(4-aminocyclohexyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 119478233
N-(2-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 106995588

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide (CID 162545021) is N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide is O=C(N[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is YBCQXJATNKNJAQ-RURNSZLFSA-N. The full InChI is InChI=1S/C22H17F3N2O8/c23-22(24,25)8-3-1-2-7(4-8)20(32)26-13-11-9-5-10-19(35-6-34-10)15(28)12(9)21(33)27-14(11)17(30)18(31)16(13)29/h1-5,11,13-14,16,18,28-29,31H,6H2,(H,26,32)(H,27,33)/t11-,13+,14+,16-,18+/m0/s1.
What are the key properties of N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide?
N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 494.38 g/mol, XLogP of 0.44, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162545021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).