methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate

C27H31F6NO3 — CID 123182884

IUPACmethyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(NCc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)C1(C)C
InChIInChI=1S/C27H31F6NO3/c1-25(2)20(24(35)36-3)13-22(25)34-14-15-4-10-19-16(12-15)5-11-21(23(19)27(31,32)33)37-18-8-6-17(7-9-18)26(28,29)30/h4-5,10-12,17-18,20,22,34H,6-9,13-14H2,1-3H3
InChIKeyVCLZPPVOSXSUMB-UHFFFAOYSA-N
MW531.54 g/mol
LogP7.04
Rot. Bonds6

About methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate

methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate (PubChem CID 123182884) has the molecular formula C27H31F6NO3 and a molecular weight of 531.54 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate
PubChem CID123182884
Molecular FormulaC27H31F6NO3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Namemethyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(NCc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)C1(C)C
InChIInChI=1S/C27H31F6NO3/c1-25(2)20(24(35)36-3)13-22(25)34-14-15-4-10-19-16(12-15)5-11-21(23(19)27(31,32)33)37-18-8-6-17(7-9-18)26(28,29)30/h4-5,10-12,17-18,20,22,34H,6-9,13-14H2,1-3H3
InChIKeyVCLZPPVOSXSUMB-UHFFFAOYSA-N
XLogP7.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate (CID 123182884) is methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate is COC(=O)C1CC(NCc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate?
The InChIKey is VCLZPPVOSXSUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO3/c1-25(2)20(24(35)36-3)13-22(25)34-14-15-4-10-19-16(12-15)5-11-21(23(19)27(31,32)33)37-18-8-6-17(7-9-18)26(28,29)30/h4-5,10-12,17-18,20,22,34H,6-9,13-14H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate?
methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate has a molecular weight of 531.54 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 123182884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).