2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid

C26H32F3NO3 — CID 73294145

IUPAC2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(CNC4CC(C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C26H32F3NO3/c1-15-4-9-18(10-5-15)33-21-11-8-17-7-6-16(12-19(17)23(21)26(27,28)29)14-30-22-13-20(24(31)32)25(22,2)3/h6-8,11-12,15,18,20,22,30H,4-5,9-10,13-14H2,1-3H3,(H,31,32)
InChIKeyGIFZWGYUWJFBGD-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.41
Rot. Bonds6

About 2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid

2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 73294145) has the molecular formula C26H32F3NO3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID73294145
Molecular FormulaC26H32F3NO3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(CNC4CC(C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C26H32F3NO3/c1-15-4-9-18(10-5-15)33-21-11-8-17-7-6-16(12-19(17)23(21)26(27,28)29)14-30-22-13-20(24(31)32)25(22,2)3/h6-8,11-12,15,18,20,22,30H,4-5,9-10,13-14H2,1-3H3,(H,31,32)
InChIKeyGIFZWGYUWJFBGD-UHFFFAOYSA-N
XLogP6.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid (CID 73294145) is 2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid is CC1CCC(Oc2ccc3ccc(CNC4CC(C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is GIFZWGYUWJFBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO3/c1-15-4-9-18(10-5-15)33-21-11-8-17-7-6-16(12-19(17)23(21)26(27,28)29)14-30-22-13-20(24(31)32)25(22,2)3/h6-8,11-12,15,18,20,22,30H,4-5,9-10,13-14H2,1-3H3,(H,31,32).
What are the key properties of 2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid?
2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 73294145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).