ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate

C28H36F3NO3 — CID 90065329

IUPACethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(Cc2cccc3ccc(OC4CCC(C)CC4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C28H36F3NO3/c1-3-34-25(33)16-20-6-5-15-32(17-20)18-22-8-4-7-21-11-14-24(27(26(21)22)28(29,30)31)35-23-12-9-19(2)10-13-23/h4,7-8,11,14,19-20,23H,3,5-6,9-10,12-13,15-18H2,1-2H3/t19?,20-,23?/m1/s1
InChIKeyQQRPYVABVHOGMF-LRZVDXDASA-N
MW491.59 g/mol
LogP6.98
Rot. Bonds7

About ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate

ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate (PubChem CID 90065329) has the molecular formula C28H36F3NO3 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate
PubChem CID90065329
Molecular FormulaC28H36F3NO3
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Nameethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(Cc2cccc3ccc(OC4CCC(C)CC4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C28H36F3NO3/c1-3-34-25(33)16-20-6-5-15-32(17-20)18-22-8-4-7-21-11-14-24(27(26(21)22)28(29,30)31)35-23-12-9-19(2)10-13-23/h4,7-8,11,14,19-20,23H,3,5-6,9-10,12-13,15-18H2,1-2H3/t19?,20-,23?/m1/s1
InChIKeyQQRPYVABVHOGMF-LRZVDXDASA-N
XLogP6.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate (CID 90065329) is ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(Cc2cccc3ccc(OC4CCC(C)CC4)c(C(F)(F)F)c23)C1.
What is the InChIKey of ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate?
The InChIKey is QQRPYVABVHOGMF-LRZVDXDASA-N. The full InChI is InChI=1S/C28H36F3NO3/c1-3-34-25(33)16-20-6-5-15-32(17-20)18-22-8-4-7-21-11-14-24(27(26(21)22)28(29,30)31)35-23-12-9-19(2)10-13-23/h4,7-8,11,14,19-20,23H,3,5-6,9-10,12-13,15-18H2,1-2H3/t19?,20-,23?/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate has a molecular weight of 491.59 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate is sourced from PubChem (CID 90065329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).