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

C31H35F9N6O2 — CID 59658026

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
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
InChIInChI=1S/C31H35F9N6O2/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)
InChIKeyDNEJKOOLGFZBOK-UHFFFAOYSA-N
MW694.64 g/mol
LogP7.89
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

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 (PubChem CID 59658026) has the molecular formula C31H35F9N6O2 and a molecular weight of 694.64 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.

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
PubChem CID59658026
Molecular FormulaC31H35F9N6O2
Molecular Weight694.64 g/mol
Exact Mass694.27
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
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
InChIInChI=1S/C31H35F9N6O2/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)
InChIKeyDNEJKOOLGFZBOK-UHFFFAOYSA-N
XLogP7.89
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.64
LogP ≤ 57.89
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 with MolForge

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Related Compounds

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
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
CID 87141463
1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one
CID 90148559
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 91369272
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658007
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethylsulfanyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
CID 87141419
[4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate
CID 58526704
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
CID 59658032
4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid
CID 46851926
2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 87141487
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride
CID 46851610
4-[[N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 46851437

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?
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 (CID 59658026) 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.
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?
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 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.
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?
The InChIKey is DNEJKOOLGFZBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F9N6O2/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).
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?
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 has a molecular weight of 694.64 g/mol, XLogP of 7.89, 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 is sourced from PubChem (CID 59658026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).