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

C29H34BrClF6N6O2 — CID 87141465

IUPAC2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C29H33BrF6N6O2.ClH/c1-3-41(15-19-6-4-18(5-7-19)12-26(43)44)25-9-8-24(30)13-21(25)17-42(27-37-39-40(2)38-27)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,43,44);1H
InChIKeyRZEBGZKXEOZRLK-UHFFFAOYSA-N
MW727.98 g/mol
LogP7.75
Rot. Bonds11

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

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride (PubChem CID 87141465) has the molecular formula C29H34BrClF6N6O2 and a molecular weight of 727.98 g/mol. Its IUPAC name is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride
PubChem CID87141465
Molecular FormulaC29H34BrClF6N6O2
Molecular Weight727.98 g/mol
Exact Mass726.15
IUPAC Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C29H33BrF6N6O2.ClH/c1-3-41(15-19-6-4-18(5-7-19)12-26(43)44)25-9-8-24(30)13-21(25)17-42(27-37-39-40(2)38-27)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,43,44);1H
InChIKeyRZEBGZKXEOZRLK-UHFFFAOYSA-N
XLogP7.75
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.98
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]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]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The IUPAC name of 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) is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]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]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride is CCN(CC1CCC(CC(=O)O)CC1)c1ccc(Br)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]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride?
The InChIKey is RZEBGZKXEOZRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrF6N6O2.ClH/c1-3-41(15-19-6-4-18(5-7-19)12-26(43)44)25-9-8-24(30)13-21(25)17-42(27-37-39-40(2)38-27)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,43,44);1H.
What are the key properties of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride?
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride has a molecular weight of 727.98 g/mol, XLogP of 7.75, 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]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 87141465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).