ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate

C19H28F3NO2 — CID 70327436

IUPACethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
SMILESCCC[C@H]1C[C@@H](CC(=O)OCC)C[C@H](C2C=CC(C(F)(F)F)=CC2)N1
InChIInChI=1S/C19H28F3NO2/c1-3-5-16-10-13(12-18(24)25-4-2)11-17(23-16)14-6-8-15(9-7-14)19(20,21)22/h6,8-9,13-14,16-17,23H,3-5,7,10-12H2,1-2H3/t13-,14?,16+,17-/m1/s1
InChIKeyKSHWXLLHDDDBCN-XRIDFMPVSA-N
MW359.43 g/mol
LogP4.54
Rot. Bonds6

About ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate

ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate (PubChem CID 70327436) has the molecular formula C19H28F3NO2 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
PubChem CID70327436
Molecular FormulaC19H28F3NO2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Nameethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
SMILESCCC[C@H]1C[C@@H](CC(=O)OCC)C[C@H](C2C=CC(C(F)(F)F)=CC2)N1
InChIInChI=1S/C19H28F3NO2/c1-3-5-16-10-13(12-18(24)25-4-2)11-17(23-16)14-6-8-15(9-7-14)19(20,21)22/h6,8-9,13-14,16-17,23H,3-5,7,10-12H2,1-2H3/t13-,14?,16+,17-/m1/s1
InChIKeyKSHWXLLHDDDBCN-XRIDFMPVSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate (CID 70327436) is ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate is CCC[C@H]1C[C@@H](CC(=O)OCC)C[C@H](C2C=CC(C(F)(F)F)=CC2)N1.
What is the InChIKey of ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
The InChIKey is KSHWXLLHDDDBCN-XRIDFMPVSA-N. The full InChI is InChI=1S/C19H28F3NO2/c1-3-5-16-10-13(12-18(24)25-4-2)11-17(23-16)14-6-8-15(9-7-14)19(20,21)22/h6,8-9,13-14,16-17,23H,3-5,7,10-12H2,1-2H3/t13-,14?,16+,17-/m1/s1.
What are the key properties of ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate has a molecular weight of 359.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 70327436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).