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

C31H36ClF9N6O2 — CID 87141417

IUPAC2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1cc(C(F)(F)F)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C31H35F9N6O2.ClH/c1-4-45(15-20-7-5-19(6-8-20)12-27(47)48)26-14-25(31(38,39)40)18(2)9-22(26)17-46(28-41-43-44(3)42-28)16-21-10-23(29(32,33)34)13-24(11-21)30(35,36)37;/h9-11,13-14,19-20H,4-8,12,15-17H2,1-3H3,(H,47,48);1H
InChIKeyWCRLAFSZSNLYAA-UHFFFAOYSA-N
MW731.10 g/mol
LogP8.31
Rot. Bonds11

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

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride (PubChem CID 87141417) has the molecular formula C31H36ClF9N6O2 and a molecular weight of 731.10 g/mol. Its IUPAC name is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
PubChem CID87141417
Molecular FormulaC31H36ClF9N6O2
Molecular Weight731.10 g/mol
Exact Mass730.24
IUPAC Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1cc(C(F)(F)F)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C31H35F9N6O2.ClH/c1-4-45(15-20-7-5-19(6-8-20)12-27(47)48)26-14-25(31(38,39)40)18(2)9-22(26)17-46(28-41-43-44(3)42-28)16-21-10-23(29(32,33)34)13-24(11-21)30(35,36)37;/h9-11,13-14,19-20H,4-8,12,15-17H2,1-3H3,(H,47,48);1H
InChIKeyWCRLAFSZSNLYAA-UHFFFAOYSA-N
XLogP8.31
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.10
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(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-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride (CID 87141417) is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride is CCN(CC1CCC(CC(=O)O)CC1)c1cc(C(F)(F)F)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl.
What is the InChIKey of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The InChIKey is WCRLAFSZSNLYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F9N6O2.ClH/c1-4-45(15-20-7-5-19(6-8-20)12-27(47)48)26-14-25(31(38,39)40)18(2)9-22(26)17-46(28-41-43-44(3)42-28)16-21-10-23(29(32,33)34)13-24(11-21)30(35,36)37;/h9-11,13-14,19-20H,4-8,12,15-17H2,1-3H3,(H,47,48);1H.
What are the key properties of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride has a molecular weight of 731.10 g/mol, XLogP of 8.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 87141417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).