ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate

C36H41F6N7O2 — CID 24852080

IUPACethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CN(CC)c2ncc(-c3ccccc3)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1
InChIInChI=1S/C36H41F6N7O2/c1-4-48(21-25-13-11-24(12-14-25)17-32(50)51-5-2)33-29(18-28(20-43-33)27-9-7-6-8-10-27)23-49(34-44-46-47(3)45-34)22-26-15-30(35(37,38)39)19-31(16-26)36(40,41)42/h6-10,15-16,18-20,24-25H,4-5,11-14,17,21-23H2,1-3H3
InChIKeyIYGVQLBZLSIFFZ-UHFFFAOYSA-N
MW717.76 g/mol
LogP8.10
Rot. Bonds13

About ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate

ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate (PubChem CID 24852080) has the molecular formula C36H41F6N7O2 and a molecular weight of 717.76 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
PubChem CID24852080
Molecular FormulaC36H41F6N7O2
Molecular Weight717.76 g/mol
Exact Mass717.32
IUPAC Nameethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CN(CC)c2ncc(-c3ccccc3)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1
InChIInChI=1S/C36H41F6N7O2/c1-4-48(21-25-13-11-24(12-14-25)17-32(50)51-5-2)33-29(18-28(20-43-33)27-9-7-6-8-10-27)23-49(34-44-46-47(3)45-34)22-26-15-30(35(37,38)39)19-31(16-26)36(40,41)42/h6-10,15-16,18-20,24-25H,4-5,11-14,17,21-23H2,1-3H3
InChIKeyIYGVQLBZLSIFFZ-UHFFFAOYSA-N
XLogP8.10
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.76
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate (CID 24852080) is ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(CN(CC)c2ncc(-c3ccccc3)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1.
What is the InChIKey of ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
The InChIKey is IYGVQLBZLSIFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F6N7O2/c1-4-48(21-25-13-11-24(12-14-25)17-32(50)51-5-2)33-29(18-28(20-43-33)27-9-7-6-8-10-27)23-49(34-44-46-47(3)45-34)22-26-15-30(35(37,38)39)19-31(16-26)36(40,41)42/h6-10,15-16,18-20,24-25H,4-5,11-14,17,21-23H2,1-3H3.
What are the key properties of ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate has a molecular weight of 717.76 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenyl-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 24852080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).