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

C28H36F3NO3 — CID 90027905

IUPAC2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(CCCNC4CC(C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H36F3NO3/c1-17-6-11-20(12-7-17)35-23-13-10-19-9-8-18(15-21(19)25(23)28(29,30)31)5-4-14-32-24-16-22(26(33)34)27(24,2)3/h8-10,13,15,17,20,22,24,32H,4-7,11-12,14,16H2,1-3H3,(H,33,34)
InChIKeyUPOGIXHGLPQMSG-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.84
Rot. Bonds8

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

2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid (PubChem CID 90027905) has the molecular formula C28H36F3NO3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid
PubChem CID90027905
Molecular FormulaC28H36F3NO3
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Name2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(CCCNC4CC(C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H36F3NO3/c1-17-6-11-20(12-7-17)35-23-13-10-19-9-8-18(15-21(19)25(23)28(29,30)31)5-4-14-32-24-16-22(26(33)34)27(24,2)3/h8-10,13,15,17,20,22,24,32H,4-7,11-12,14,16H2,1-3H3,(H,33,34)
InChIKeyUPOGIXHGLPQMSG-UHFFFAOYSA-N
XLogP6.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 73294145
(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
CID 90025468
cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid
CID 73293064
2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
CID 147388689
3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 90026730
7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene
CID 90027600
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027359
2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid
CID 152906420
trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
CID 73292177
methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate
CID 123182884
2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
CID 90027349
trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
CID 159992242

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid (CID 90027905) is 2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid is CC1CCC(Oc2ccc3ccc(CCCNC4CC(C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid?
The InChIKey is UPOGIXHGLPQMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3NO3/c1-17-6-11-20(12-7-17)35-23-13-10-19-9-8-18(15-21(19)25(23)28(29,30)31)5-4-14-32-24-16-22(26(33)34)27(24,2)3/h8-10,13,15,17,20,22,24,32H,4-7,11-12,14,16H2,1-3H3,(H,33,34).
What are the key properties of 2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid?
2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 90027905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).