3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid

C22H23F6NO3 — CID 73294374

IUPAC3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C22H23F6NO3/c23-21(24,25)14-4-6-15(7-5-14)32-18-9-8-16-13(12-29-11-10-19(30)31)2-1-3-17(16)20(18)22(26,27)28/h1-3,8-9,14-15,29H,4-7,10-12H2,(H,30,31)
InChIKeyRCGNLXWLRJDYOJ-UHFFFAOYSA-N
MW463.42 g/mol
LogP5.92
Rot. Bonds7

About 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid

3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid (PubChem CID 73294374) has the molecular formula C22H23F6NO3 and a molecular weight of 463.42 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid
PubChem CID73294374
Molecular FormulaC22H23F6NO3
Molecular Weight463.42 g/mol
Exact Mass463.16
IUPAC Name3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C22H23F6NO3/c23-21(24,25)14-4-6-15(7-5-14)32-18-9-8-16-13(12-29-11-10-19(30)31)2-1-3-17(16)20(18)22(26,27)28/h1-3,8-9,14-15,29H,4-7,10-12H2,(H,30,31)
InChIKeyRCGNLXWLRJDYOJ-UHFFFAOYSA-N
XLogP5.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 55.92
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

6-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]hexanoic acid
CID 73294377
3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal
CID 144570535
8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid
CID 160739876
6-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]hexanoic acid
CID 161019767
5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid
CID 157314040
ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal
CID 144570538
2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292236
methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate
CID 159414931
N-prop-1-en-2-yl-N-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]butan-1-amine
CID 90065336
methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 90065281
1-methyl-N-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methyl]cyclohexan-1-amine
CID 135244397
(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
CID 90025468

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid (CID 73294374) is 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid is O=C(O)CCNCc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12.
What is the InChIKey of 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid?
The InChIKey is RCGNLXWLRJDYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO3/c23-21(24,25)14-4-6-15(7-5-14)32-18-9-8-16-13(12-29-11-10-19(30)31)2-1-3-17(16)20(18)22(26,27)28/h1-3,8-9,14-15,29H,4-7,10-12H2,(H,30,31).
What are the key properties of 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid?
3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid has a molecular weight of 463.42 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid is sourced from PubChem (CID 73294374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).