tert-butyl N-[4-[[(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]cyclohexyl]carbamate

C25H38F3N5O5 — CID 171558281

IUPACtert-butyl N-[4-[[(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]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)CC1
InChIInChI=1S/C25H38F3N5O5/c1-23(2,3)38-22(34)31-15-8-6-14(7-9-15)30-10-17-21-20(36-24(4,5)37-21)16(13-35-17)32-19-12-29-11-18(33-19)25(26,27)28/h11-12,14-17,20-21,30H,6-10,13H2,1-5H3,(H,31,34)(H,32,33)/t14?,15?,16-,17+,20+,21-/m0/s1
InChIKeyLIRSJAWIBRADHL-WRRNKXNVSA-N
MW545.60 g/mol
LogP3.62
Rot. Bonds6

About tert-butyl N-[4-[[(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]cyclohexyl]carbamate

tert-butyl N-[4-[[(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]cyclohexyl]carbamate (PubChem CID 171558281) has the molecular formula C25H38F3N5O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[(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]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(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]cyclohexyl]carbamate
PubChem CID171558281
Molecular FormulaC25H38F3N5O5
Molecular Weight545.60 g/mol
Exact Mass545.28
IUPAC Nametert-butyl N-[4-[[(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]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)CC1
InChIInChI=1S/C25H38F3N5O5/c1-23(2,3)38-22(34)31-15-8-6-14(7-9-15)30-10-17-21-20(36-24(4,5)37-21)16(13-35-17)32-19-12-29-11-18(33-19)25(26,27)28/h11-12,14-17,20-21,30H,6-10,13H2,1-5H3,(H,31,34)(H,32,33)/t14?,15?,16-,17+,20+,21-/m0/s1
InChIKeyLIRSJAWIBRADHL-WRRNKXNVSA-N
XLogP3.62
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[(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]cyclohexyl]carbamate with MolForge

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Related Compounds

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]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221591
cis-(1S,2S)-N-[[(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]-2-fluorocyclopropane-1-carboxamide
CID 167221592
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221642
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221729
2-[2-[2-[2-[[(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]ethoxy]ethoxy]ethoxy]ethanol
CID 167221731
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221833
1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea
CID 167221954
tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate
CID 167221972
tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate
CID 167222028
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(methylaminomethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222143
tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate
CID 170982639
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrazin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 170982689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(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]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(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]cyclohexyl]carbamate (CID 171558281) is tert-butyl N-[4-[[(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]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(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]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(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]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)CC1.
What is the InChIKey of tert-butyl N-[4-[[(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]cyclohexyl]carbamate?
The InChIKey is LIRSJAWIBRADHL-WRRNKXNVSA-N. The full InChI is InChI=1S/C25H38F3N5O5/c1-23(2,3)38-22(34)31-15-8-6-14(7-9-15)30-10-17-21-20(36-24(4,5)37-21)16(13-35-17)32-19-12-29-11-18(33-19)25(26,27)28/h11-12,14-17,20-21,30H,6-10,13H2,1-5H3,(H,31,34)(H,32,33)/t14?,15?,16-,17+,20+,21-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(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]cyclohexyl]carbamate?
tert-butyl N-[4-[[(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]cyclohexyl]carbamate has a molecular weight of 545.60 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(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]cyclohexyl]carbamate is sourced from PubChem (CID 171558281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).