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

C33H38ClF9N4O3 — CID 87141329

IUPAC2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
SMILESCCCN(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/C33H37F9N4O3.ClH/c1-4-9-45(16-22-7-5-21(6-8-22)13-29(47)48)28-10-19(2)27(33(40,41)42)14-24(28)18-46(30-43-20(3)49-44-30)17-23-11-25(31(34,35)36)15-26(12-23)32(37,38)39;/h10-12,14-15,21-22H,4-9,13,16-18H2,1-3H3,(H,47,48);1H
InChIKeyCNRYXVDKUVFQCX-UHFFFAOYSA-N
MW745.13 g/mol
LogP9.87
Rot. Bonds12

About 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-5-methyl-N-propyl-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]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride (PubChem CID 87141329) has the molecular formula C33H38ClF9N4O3 and a molecular weight of 745.13 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]-5-methyl-N-propyl-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]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
PubChem CID87141329
Molecular FormulaC33H38ClF9N4O3
Molecular Weight745.13 g/mol
Exact Mass744.25
IUPAC Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
SMILESCCCN(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/C33H37F9N4O3.ClH/c1-4-9-45(16-22-7-5-21(6-8-22)13-29(47)48)28-10-19(2)27(33(40,41)42)14-24(28)18-46(30-43-20(3)49-44-30)17-23-11-25(31(34,35)36)15-26(12-23)32(37,38)39;/h10-12,14-15,21-22H,4-9,13,16-18H2,1-3H3,(H,47,48);1H
InChIKeyCNRYXVDKUVFQCX-UHFFFAOYSA-N
XLogP9.87
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.13
LogP ≤ 59.87
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]-5-methyl-N-propyl-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]-5-methyl-N-propyl-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]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride (CID 87141329) is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-5-methyl-N-propyl-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]-5-methyl-N-propyl-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]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride is CCCN(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]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The InChIKey is CNRYXVDKUVFQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F9N4O3.ClH/c1-4-9-45(16-22-7-5-21(6-8-22)13-29(47)48)28-10-19(2)27(33(40,41)42)14-24(28)18-46(30-43-20(3)49-44-30)17-23-11-25(31(34,35)36)15-26(12-23)32(37,38)39;/h10-12,14-15,21-22H,4-9,13,16-18H2,1-3H3,(H,47,48);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]-5-methyl-N-propyl-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]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride has a molecular weight of 745.13 g/mol, XLogP of 9.87, 12 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]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 87141329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).