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

C22H24F3N3O4 — CID 171557437

IUPACbenzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[5-(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](Nc3ccc(C(F)(F)F)cn3)CN(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C22H24F3N3O4/c1-21(2)31-17-12-28(20(29)30-13-14-6-4-3-5-7-14)11-16(19(17)32-21)27-18-9-8-15(10-26-18)22(23,24)25/h3-10,16-17,19H,11-13H2,1-2H3,(H,26,27)/t16-,17-,19+/m0/s1
InChIKeyYGPJAQNZHYMKRV-JENIJYKNSA-N
MW451.45 g/mol
LogP4.05
Rot. Bonds4

About benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[5-(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-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 171557437) 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-[[5-(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-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID171557437
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Namebenzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[5-(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](Nc3ccc(C(F)(F)F)cn3)CN(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C22H24F3N3O4/c1-21(2)31-17-12-28(20(29)30-13-14-6-4-3-5-7-14)11-16(19(17)32-21)27-18-9-8-15(10-26-18)22(23,24)25/h3-10,16-17,19H,11-13H2,1-2H3,(H,26,27)/t16-,17-,19+/m0/s1
InChIKeyYGPJAQNZHYMKRV-JENIJYKNSA-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-[[5-(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

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542324
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554645
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554649
(2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
CID 11712536
US11141410, Example 45
CID 129273426
Benzyl 4-[5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 172433257
Benzyl (2-oxo-2-((1-(5-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-yl)amino)ethyl)carbamate
CID 76148966
(2S)-3-[5-methyl-2-oxo-4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 9809476
4-[5-Methyl-2-oxo-4-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 9961095
4-[(3-Trifluoromethyl-pyridin-2-ylamino)-methyl]-piperidine-1-carboxylic acid benzyl ester
CID 10111162
(4-Fluorophenyl)methyl 4-[[(3-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 10155277
benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 10187426

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[5-(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-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 171557437) is benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[5-(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-[[5-(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-[[5-(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](Nc3ccc(C(F)(F)F)cn3)CN(C(=O)OCc3ccccc3)C[C@@H]2O1.
What is the InChIKey of benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is YGPJAQNZHYMKRV-JENIJYKNSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-21(2)31-17-12-28(20(29)30-13-14-6-4-3-5-7-14)11-16(19(17)32-21)27-18-9-8-15(10-26-18)22(23,24)25/h3-10,16-17,19H,11-13H2,1-2H3,(H,26,27)/t16-,17-,19+/m0/s1.
What are the key properties of benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[5-(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-[[5-(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-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 171557437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).