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

C20H28F3N3O5 — CID 171558020

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H28F3N3O5/c1-18(2,3)31-17(27)25-9-13-16-15(29-19(4,5)30-16)12(10-28-13)26-11-6-7-24-14(8-11)20(21,22)23/h6-8,12-13,15-16H,9-10H2,1-5H3,(H,24,26)(H,25,27)/t12-,13+,15+,16-/m0/s1
InChIKeyQFCYXVFZCAMZSX-XNISGKROSA-N
MW447.45 g/mol
LogP3.32
Rot. Bonds4

About 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

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 (PubChem CID 171558020) 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-[[2-(trifluoromethyl)-4-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-[[2-(trifluoromethyl)-4-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
PubChem CID171558020
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H28F3N3O5/c1-18(2,3)31-17(27)25-9-13-16-15(29-19(4,5)30-16)12(10-28-13)26-11-6-7-24-14(8-11)20(21,22)23/h6-8,12-13,15-16H,9-10H2,1-5H3,(H,24,26)(H,25,27)/t12-,13+,15+,16-/m0/s1
InChIKeyQFCYXVFZCAMZSX-XNISGKROSA-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-[[2-(trifluoromethyl)-4-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

2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 171556558
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
methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 177015443
2-methyl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)pyridin-4-amine
CID 133490570

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[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-[[2-(trifluoromethyl)-4-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
The InChIKey is QFCYXVFZCAMZSX-XNISGKROSA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-18(2,3)31-17(27)25-9-13-16-15(29-19(4,5)30-16)12(10-28-13)26-11-6-7-24-14(8-11)20(21,22)23/h6-8,12-13,15-16H,9-10H2,1-5H3,(H,24,26)(H,25,27)/t12-,13+,15+,16-/m0/s1.
What are the key properties of 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?
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 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-[[2-(trifluoromethyl)-4-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate is sourced from PubChem (CID 171558020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).