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

C30H34ClF9N6O2S — CID 87141419

IUPAC2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethylsulfanyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(SC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C30H33F9N6O2S.ClH/c1-3-44(15-19-6-4-18(5-7-19)12-26(46)47)25-9-8-24(48-30(37,38)39)13-21(25)17-45(27-40-42-43(2)41-27)16-20-10-22(28(31,32)33)14-23(11-20)29(34,35)36;/h8-11,13-14,18-19H,3-7,12,15-17H2,1-2H3,(H,46,47);1H
InChIKeyOIZWUAXFOGPLLA-UHFFFAOYSA-N
MW749.14 g/mol
LogP8.60
Rot. Bonds12

About 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

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 (PubChem CID 87141419) has the molecular formula C30H34ClF9N6O2S and a molecular weight of 749.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethylsulfanyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
PubChem CID87141419
Molecular FormulaC30H34ClF9N6O2S
Molecular Weight749.14 g/mol
Exact Mass748.20
IUPAC Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethylsulfanyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(SC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C30H33F9N6O2S.ClH/c1-3-44(15-19-6-4-18(5-7-19)12-26(46)47)25-9-8-24(48-30(37,38)39)13-21(25)17-45(27-40-42-43(2)41-27)16-20-10-22(28(31,32)33)14-23(11-20)29(34,35)36;/h8-11,13-14,18-19H,3-7,12,15-17H2,1-2H3,(H,46,47);1H
InChIKeyOIZWUAXFOGPLLA-UHFFFAOYSA-N
XLogP8.60
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.14
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride (CID 87141419) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC1CCC(CC(=O)O)CC1)c1ccc(SC(F)(F)F)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-(trifluoromethylsulfanyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The InChIKey is OIZWUAXFOGPLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F9N6O2S.ClH/c1-3-44(15-19-6-4-18(5-7-19)12-26(46)47)25-9-8-24(48-30(37,38)39)13-21(25)17-45(27-40-42-43(2)41-27)16-20-10-22(28(31,32)33)14-23(11-20)29(34,35)36;/h8-11,13-14,18-19H,3-7,12,15-17H2,1-2H3,(H,46,47);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-(trifluoromethylsulfanyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride?
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 has a molecular weight of 749.14 g/mol, XLogP of 8.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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-(trifluoromethylsulfanyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 87141419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).