[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride

C28H34BrClF6N6O — CID 46851610

IUPAC[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride
SMILESCCN(CC1CCC(CO)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C28H33BrF6N6O.ClH/c1-3-40(14-18-4-6-19(17-42)7-5-18)25-9-8-24(29)12-21(25)16-41(26-36-38-39(2)37-26)15-20-10-22(27(30,31)32)13-23(11-20)28(33,34)35;/h8-13,18-19,42H,3-7,14-17H2,1-2H3;1H
InChIKeyZCNDSGOKMBEDKM-UHFFFAOYSA-N
MW699.97 g/mol
LogP7.26
Rot. Bonds10

About [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride

[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride (PubChem CID 46851610) has the molecular formula C28H34BrClF6N6O and a molecular weight of 699.97 g/mol. Its IUPAC name is [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride.

Molecular Properties

Compound Name[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride
PubChem CID46851610
Molecular FormulaC28H34BrClF6N6O
Molecular Weight699.97 g/mol
Exact Mass698.16
IUPAC Name[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride
SMILESCCN(CC1CCC(CO)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C28H33BrF6N6O.ClH/c1-3-40(14-18-4-6-19(17-42)7-5-18)25-9-8-24(29)12-21(25)16-41(26-36-38-39(2)37-26)15-20-10-22(27(30,31)32)13-23(11-20)28(33,34)35;/h8-13,18-19,42H,3-7,14-17H2,1-2H3;1H
InChIKeyZCNDSGOKMBEDKM-UHFFFAOYSA-N
XLogP7.26
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.97
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol
CID 46851611
[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]methanol
CID 58615325
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol
CID 59658010
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid
CID 59658014
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride
CID 87141465
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol;hydrochloride
CID 87308991
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate;hydrochloride
CID 87407571
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine
CID 91061939
4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 46851612
4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid
CID 46851613
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate
CID 87407572
2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid
CID 162552901

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride?
The IUPAC name of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride (CID 46851610) is [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride.
What is the SMILES notation for [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride?
The canonical SMILES for [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride is CCN(CC1CCC(CO)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl.
What is the InChIKey of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride?
The InChIKey is ZCNDSGOKMBEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrF6N6O.ClH/c1-3-40(14-18-4-6-19(17-42)7-5-18)25-9-8-24(29)12-21(25)16-41(26-36-38-39(2)37-26)15-20-10-22(27(30,31)32)13-23(11-20)28(33,34)35;/h8-13,18-19,42H,3-7,14-17H2,1-2H3;1H.
What are the key properties of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride?
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride has a molecular weight of 699.97 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride is sourced from PubChem (CID 46851610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).