ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C32H30F3NO5S — CID 87456788

IUPACethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3CCN(OS(C)(=O)=O)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C32H30F3NO5S/c1-3-40-31(37)27-19-26-18-25(22-8-11-28(12-9-22)32(33,34)35)10-13-29(26)30(20-27)24-6-4-21(5-7-24)23-14-16-36(17-15-23)41-42(2,38)39/h4-13,18-20,23H,3,14-17H2,1-2H3
InChIKeyVRBLZSFANHJEOG-UHFFFAOYSA-N
MW597.66 g/mol
LogP7.44
Rot. Bonds7

About ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 87456788) has the molecular formula C32H30F3NO5S and a molecular weight of 597.66 g/mol. Its IUPAC name is ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID87456788
Molecular FormulaC32H30F3NO5S
Molecular Weight597.66 g/mol
Exact Mass597.18
IUPAC Nameethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3CCN(OS(C)(=O)=O)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C32H30F3NO5S/c1-3-40-31(37)27-19-26-18-25(22-8-11-28(12-9-22)32(33,34)35)10-13-29(26)30(20-27)24-6-4-21(5-7-24)23-14-16-36(17-15-23)41-42(2,38)39/h4-13,18-20,23H,3,14-17H2,1-2H3
InChIKeyVRBLZSFANHJEOG-UHFFFAOYSA-N
XLogP7.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 87456788) is ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CCOC(=O)c1cc(-c2ccc(C3CCN(OS(C)(=O)=O)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is VRBLZSFANHJEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO5S/c1-3-40-31(37)27-19-26-18-25(22-8-11-28(12-9-22)32(33,34)35)10-13-29(26)30(20-27)24-6-4-21(5-7-24)23-14-16-36(17-15-23)41-42(2,38)39/h4-13,18-20,23H,3,14-17H2,1-2H3.
What are the key properties of ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 597.66 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-methylsulfonyloxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 87456788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).