2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride

C32H36ClF9N4O3 — CID 87141490

IUPAC2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1.Cl
InChIInChI=1S/C32H35F9N4O3.ClH/c1-4-44(15-21-7-5-20(6-8-21)12-28(46)47)27-9-18(2)26(32(39,40)41)13-23(27)17-45(29-42-19(3)48-43-29)16-22-10-24(30(33,34)35)14-25(11-22)31(36,37)38;/h9-11,13-14,20-21H,4-8,12,15-17H2,1-3H3,(H,46,47);1H
InChIKeyXKORPPNRJHKIHA-UHFFFAOYSA-N
MW731.10 g/mol
LogP9.48
Rot. Bonds11

About 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride (PubChem CID 87141490) has the molecular formula C32H36ClF9N4O3 and a molecular weight of 731.10 g/mol. Its IUPAC name is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
PubChem CID87141490
Molecular FormulaC32H36ClF9N4O3
Molecular Weight731.10 g/mol
Exact Mass730.23
IUPAC Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1.Cl
InChIInChI=1S/C32H35F9N4O3.ClH/c1-4-44(15-21-7-5-20(6-8-21)12-28(46)47)27-9-18(2)26(32(39,40)41)13-23(27)17-45(29-42-19(3)48-43-29)16-22-10-24(30(33,34)35)14-25(11-22)31(36,37)38;/h9-11,13-14,20-21H,4-8,12,15-17H2,1-3H3,(H,46,47);1H
InChIKeyXKORPPNRJHKIHA-UHFFFAOYSA-N
XLogP9.48
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.10
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride (CID 87141490) is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride is CCN(CC1CCC(CC(=O)O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1.Cl.
What is the InChIKey of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The InChIKey is XKORPPNRJHKIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F9N4O3.ClH/c1-4-44(15-21-7-5-20(6-8-21)12-28(46)47)27-9-18(2)26(32(39,40)41)13-23(27)17-45(29-42-19(3)48-43-29)16-22-10-24(30(33,34)35)14-25(11-22)31(36,37)38;/h9-11,13-14,20-21H,4-8,12,15-17H2,1-3H3,(H,46,47);1H.
What are the key properties of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride has a molecular weight of 731.10 g/mol, XLogP of 9.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 87141490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).