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

C22H24F3N3O4 — CID 171557968

IUPACbenzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C22H24F3N3O4/c1-21(2)31-16-12-28(20(29)30-13-14-7-4-3-5-8-14)11-15(19(16)32-21)26-18-10-6-9-17(27-18)22(23,24)25/h3-10,15-16,19H,11-13H2,1-2H3,(H,26,27)/t15-,16-,19+/m0/s1
InChIKeyPSCQUQIIBSQJHU-TXPKVOOTSA-N
MW451.45 g/mol
LogP4.05
Rot. Bonds4

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

benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 171557968) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID171557968
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Namebenzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C22H24F3N3O4/c1-21(2)31-16-12-28(20(29)30-13-14-7-4-3-5-8-14)11-15(19(16)32-21)26-18-10-6-9-17(27-18)22(23,24)25/h3-10,15-16,19H,11-13H2,1-2H3,(H,26,27)/t15-,16-,19+/m0/s1
InChIKeyPSCQUQIIBSQJHU-TXPKVOOTSA-N
XLogP4.05
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 134554655
(7S)-7-[(3-fluorophenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 11952354
(9R,13R)-4-(1-ethoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044413
(9R,13R)-4-(1-methoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044418
(9R,13R)-4-(1-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044420
benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 57970198
[1-[3-(Aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate
CID 67440204
benzyl (3RS,4RS)-3-fluoro-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 67443331
(4R,9aR)-6-Difluoromethyl-7-ethoxymethyl-4-methyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester
CID 69358054
tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyridin-3-yl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
CID 70229649
1-(6-(2,2-Dimethyl-1,3-dioxolan-4-yl)pyridin-3-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea
CID 71238728

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 171557968) is benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]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-[[6-(trifluoromethyl)-2-pyridinyl]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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C(=O)OCc3ccccc3)C[C@@H]2O1.
What is the InChIKey of benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is PSCQUQIIBSQJHU-TXPKVOOTSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-21(2)31-16-12-28(20(29)30-13-14-7-4-3-5-8-14)11-15(19(16)32-21)26-18-10-6-9-17(27-18)22(23,24)25/h3-10,15-16,19H,11-13H2,1-2H3,(H,26,27)/t15-,16-,19+/m0/s1.
What are the key properties of benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 171557968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).