tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate

C28H33F3N6O6 — CID 168949861

IUPACtert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
SMILESCc1cnc(C(F)(F)F)c(-n2nc(C)nc2[C@@H]2OC3COC(c4ccccc4)O[C@@H]3C(NNC(=O)OC(C)(C)C)C2O)c1
InChIInChI=1S/C28H33F3N6O6/c1-14-11-17(23(32-12-14)28(29,30)31)37-24(33-15(2)36-37)22-20(38)19(34-35-26(39)43-27(3,4)5)21-18(41-22)13-40-25(42-21)16-9-7-6-8-10-16/h6-12,18-22,25,34,38H,13H2,1-5H3,(H,35,39)/t18?,19?,20?,21-,22+,25?/m0/s1
InChIKeyLBJDYEPYVXDIQS-QNRHCFBVSA-N
MW606.60 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate

tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate (PubChem CID 168949861) has the molecular formula C28H33F3N6O6 and a molecular weight of 606.60 g/mol. Its IUPAC name is tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
PubChem CID168949861
Molecular FormulaC28H33F3N6O6
Molecular Weight606.60 g/mol
Exact Mass606.24
IUPAC Nametert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
SMILESCc1cnc(C(F)(F)F)c(-n2nc(C)nc2[C@@H]2OC3COC(c4ccccc4)O[C@@H]3C(NNC(=O)OC(C)(C)C)C2O)c1
InChIInChI=1S/C28H33F3N6O6/c1-14-11-17(23(32-12-14)28(29,30)31)37-24(33-15(2)36-37)22-20(38)19(34-35-26(39)43-27(3,4)5)21-18(41-22)13-40-25(42-21)16-9-7-6-8-10-16/h6-12,18-22,25,34,38H,13H2,1-5H3,(H,35,39)/t18?,19?,20?,21-,22+,25?/m0/s1
InChIKeyLBJDYEPYVXDIQS-QNRHCFBVSA-N
XLogP3.61
TPSA141.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 167154148
tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 164563060
methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 168949708
(6S,8aR)-8-azido-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174084573
(8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine
CID 164563221
(6S,8aR)-6-[2-(2,5-dibromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174020467
tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate
CID 168949800
2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile
CID 164563084
(8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175183334
6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 138516864
tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate
CID 168949774
1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]ethanol
CID 175849855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate (CID 168949861) is tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate is Cc1cnc(C(F)(F)F)c(-n2nc(C)nc2[C@@H]2OC3COC(c4ccccc4)O[C@@H]3C(NNC(=O)OC(C)(C)C)C2O)c1.
What is the InChIKey of tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate?
The InChIKey is LBJDYEPYVXDIQS-QNRHCFBVSA-N. The full InChI is InChI=1S/C28H33F3N6O6/c1-14-11-17(23(32-12-14)28(29,30)31)37-24(33-15(2)36-37)22-20(38)19(34-35-26(39)43-27(3,4)5)21-18(41-22)13-40-25(42-21)16-9-7-6-8-10-16/h6-12,18-22,25,34,38H,13H2,1-5H3,(H,35,39)/t18?,19?,20?,21-,22+,25?/m0/s1.
What are the key properties of tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate?
tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate has a molecular weight of 606.60 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate is sourced from PubChem (CID 168949861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).