benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C22H25F3N4O4 — CID 171558303

IUPACbenzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCN(c1cncc(C(F)(F)F)n1)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H25F3N4O4/c1-21(2)32-16-12-29(20(30)31-13-14-7-5-4-6-8-14)11-15(19(16)33-21)28(3)18-10-26-9-17(27-18)22(23,24)25/h4-10,15-16,19H,11-13H2,1-3H3/t15-,16-,19+/m0/s1
InChIKeyBRVMDUNJFFQFGD-TXPKVOOTSA-N
MW466.46 g/mol
LogP3.47
Rot. Bonds4

About benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 171558303) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID171558303
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Namebenzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCN(c1cncc(C(F)(F)F)n1)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H25F3N4O4/c1-21(2)32-16-12-29(20(30)31-13-14-7-5-4-6-8-14)11-15(19(16)33-21)28(3)18-10-26-9-17(27-18)22(23,24)25/h4-10,15-16,19H,11-13H2,1-3H3/t15-,16-,19+/m0/s1
InChIKeyBRVMDUNJFFQFGD-TXPKVOOTSA-N
XLogP3.47
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542953
benzyl(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
CID 58583490
benzyl (2R,5R)-2-methyl-5-[[2-(trifluoromethyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate
CID 121442483
5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[3-(2,6-dimethylmorpholin-4-yl)-6-(3-methylbut-2-en-2-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123806708
5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123933538
benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 130342158
(4-Fluorophenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542952
Benzyl 5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 141718871
benzyl 3-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate
CID 170982753
benzyl 2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]acetate
CID 171556981
benzyl 4-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]piperazine-1-carboxylate
CID 171557078
benzyl N-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 171557080

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 171558303) is benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CN(c1cncc(C(F)(F)F)n1)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is BRVMDUNJFFQFGD-TXPKVOOTSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c1-21(2)32-16-12-29(20(30)31-13-14-7-5-4-6-8-14)11-15(19(16)33-21)28(3)18-10-26-9-17(27-18)22(23,24)25/h4-10,15-16,19H,11-13H2,1-3H3/t15-,16-,19+/m0/s1.
What are the key properties of benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 466.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[methyl-[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 171558303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).