tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate

C20H28F3N3O5 — CID 171558146

IUPACtert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H28F3N3O5/c1-18(2,3)31-17(27)24-9-12-16-15(29-19(4,5)30-16)11(10-28-12)25-14-8-6-7-13(26-14)20(21,22)23/h6-8,11-12,15-16H,9-10H2,1-5H3,(H,24,27)(H,25,26)/t11-,12+,15+,16-/m0/s1
InChIKeyLAXUPOOTNNGAAZ-OJDYBEQGSA-N
MW447.45 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate

tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate (PubChem CID 171558146) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
PubChem CID171558146
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Nametert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H28F3N3O5/c1-18(2,3)31-17(27)24-9-12-16-15(29-19(4,5)30-16)11(10-28-12)25-14-8-6-7-13(26-14)20(21,22)23/h6-8,11-12,15-16H,9-10H2,1-5H3,(H,24,27)(H,25,26)/t11-,12+,15+,16-/m0/s1
InChIKeyLAXUPOOTNNGAAZ-OJDYBEQGSA-N
XLogP3.32
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate with MolForge

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Related Compounds

Tert-butyl 2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 90966020
N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine
CID 171399985
tert-butyl 4-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine
CID 171556642
[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol
CID 171556702
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine
CID 171556707
1-[[(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]methyl]-3-phenylurea
CID 171556773
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine
CID 171556817
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one
CID 171557221
2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 171557307
tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
CID 171557467
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
tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)-4-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 171558020

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate (CID 171558146) is tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
The InChIKey is LAXUPOOTNNGAAZ-OJDYBEQGSA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-18(2,3)31-17(27)24-9-12-16-15(29-19(4,5)30-16)11(10-28-12)25-14-8-6-7-13(26-14)20(21,22)23/h6-8,11-12,15-16H,9-10H2,1-5H3,(H,24,27)(H,25,26)/t11-,12+,15+,16-/m0/s1.
What are the key properties of tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate has a molecular weight of 447.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate is sourced from PubChem (CID 171558146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).