2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid

C29H38F3NO3 — CID 123688604

IUPAC2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
SMILESCCC1CCC(Oc2ccc3cc(C(CC)N4CCCC(CC(=O)O)C4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H38F3NO3/c1-3-19-7-11-23(12-8-19)36-26-14-10-21-17-22(9-13-24(21)28(26)29(30,31)32)25(4-2)33-15-5-6-20(18-33)16-27(34)35/h9-10,13-14,17,19-20,23,25H,3-8,11-12,15-16,18H2,1-2H3,(H,34,35)
InChIKeyILDXUSUHYAVXOO-UHFFFAOYSA-N
MW505.62 g/mol
LogP7.84
Rot. Bonds8

About 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid

2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid (PubChem CID 123688604) has the molecular formula C29H38F3NO3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
PubChem CID123688604
Molecular FormulaC29H38F3NO3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Name2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
SMILESCCC1CCC(Oc2ccc3cc(C(CC)N4CCCC(CC(=O)O)C4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H38F3NO3/c1-3-19-7-11-23(12-8-19)36-26-14-10-21-17-22(9-13-24(21)28(26)29(30,31)32)25(4-2)33-15-5-6-20(18-33)16-27(34)35/h9-10,13-14,17,19-20,23,25H,3-8,11-12,15-16,18H2,1-2H3,(H,34,35)
InChIKeyILDXUSUHYAVXOO-UHFFFAOYSA-N
XLogP7.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 73051352
1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine
CID 141401078
9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051420
methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235923
2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
CID 134526851
2-[(3S)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 73051049
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propan-1-ol
CID 90032710
2-[(3R)-1-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidin-3-yl]acetic acid
CID 90027830
2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 90028254
1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781
4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 162059372
ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 144562488

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid (CID 123688604) is 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid is CCC1CCC(Oc2ccc3cc(C(CC)N4CCCC(CC(=O)O)C4)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid?
The InChIKey is ILDXUSUHYAVXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3NO3/c1-3-19-7-11-23(12-8-19)36-26-14-10-21-17-22(9-13-24(21)28(26)29(30,31)32)25(4-2)33-15-5-6-20(18-33)16-27(34)35/h9-10,13-14,17,19-20,23,25H,3-8,11-12,15-16,18H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid?
2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid has a molecular weight of 505.62 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 123688604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).