2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol

C39H52F6N4O6 — CID 140551904

IUPAC2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol
SMILESCC1=NC2CC3N=C(C4CC(O)C(C5=NC6CC7N=C(C8CCC(C(C9CCC(C)CC9)(C(F)(F)F)C(F)(F)F)CC8)OC7CC6O5)CC4O)OC3CC2O1
InChIInChI=1S/C39H52F6N4O6/c1-17-3-7-20(8-4-17)37(38(40,41)42,39(43,44)45)21-9-5-19(6-10-21)34-47-25-14-27-33(16-31(25)53-34)55-36(49-27)23-12-28(50)22(11-29(23)51)35-48-26-13-24-30(15-32(26)54-35)52-18(2)46-24/h17,19-33,50-51H,3-16H2,1-2H3
InChIKeyHALXZNBRHXTJEF-UHFFFAOYSA-N
MW786.86 g/mol
LogP6.75
Rot. Bonds5

About 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol

2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol (PubChem CID 140551904) has the molecular formula C39H52F6N4O6 and a molecular weight of 786.86 g/mol. Its IUPAC name is 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol.

Molecular Properties

Compound Name2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol
PubChem CID140551904
Molecular FormulaC39H52F6N4O6
Molecular Weight786.86 g/mol
Exact Mass786.38
IUPAC Name2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol
SMILESCC1=NC2CC3N=C(C4CC(O)C(C5=NC6CC7N=C(C8CCC(C(C9CCC(C)CC9)(C(F)(F)F)C(F)(F)F)CC8)OC7CC6O5)CC4O)OC3CC2O1
InChIInChI=1S/C39H52F6N4O6/c1-17-3-7-20(8-4-17)37(38(40,41)42,39(43,44)45)21-9-5-19(6-10-21)34-47-25-14-27-33(16-31(25)53-34)55-36(49-27)23-12-28(50)22(11-29(23)51)35-48-26-13-24-30(15-32(26)54-35)52-18(2)46-24/h17,19-33,50-51H,3-16H2,1-2H3
InChIKeyHALXZNBRHXTJEF-UHFFFAOYSA-N
XLogP6.75
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.86
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol
CID 140551911
1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]-4-methylcyclohexane
CID 20583760
3-methyl-2-oxa-4-azabicyclo[3.1.0]hex-3-ene
CID 59761113
2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066270
difluoro-[4-(4-methylcyclohexyl)phenyl]methanol
CID 70852484
3-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]-6-methylcyclohexene
CID 154548918
[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone
CID 140502494
1-methyl-4-[1,2,2,2-tetrafluoro-1-(4-methylcyclohexyl)ethyl]cyclohexane
CID 140689381
1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane
CID 90867997
2-amino-3,3,3-trifluoro-2-(4-methylcyclohexyl)propanoic acid
CID 64774277
4-methyl-2-(2,2,2-trifluoroethyl)cyclohexan-1-ol
CID 79423179
1-tert-butyl-4-(3-methylcyclopentyl)benzene
CID 21137198

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol?
The IUPAC name of 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol (CID 140551904) is 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol.
What is the SMILES notation for 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol?
The canonical SMILES for 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol is CC1=NC2CC3N=C(C4CC(O)C(C5=NC6CC7N=C(C8CCC(C(C9CCC(C)CC9)(C(F)(F)F)C(F)(F)F)CC8)OC7CC6O5)CC4O)OC3CC2O1.
What is the InChIKey of 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol?
The InChIKey is HALXZNBRHXTJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F6N4O6/c1-17-3-7-20(8-4-17)37(38(40,41)42,39(43,44)45)21-9-5-19(6-10-21)34-47-25-14-27-33(16-31(25)53-34)55-36(49-27)23-12-28(50)22(11-29(23)51)35-48-26-13-24-30(15-32(26)54-35)52-18(2)46-24/h17,19-33,50-51H,3-16H2,1-2H3.
What are the key properties of 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol?
2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol has a molecular weight of 786.86 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl]-5-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexane-1,4-diol is sourced from PubChem (CID 140551904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).