4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

C28H32BrClF6N6O2 — CID 46851612

IUPAC4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCCN(CC1CCC(C(=O)O)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C28H31BrF6N6O2.ClH/c1-3-40(14-17-4-6-19(7-5-17)25(42)43)24-9-8-23(29)12-20(24)16-41(26-36-38-39(2)37-26)15-18-10-21(27(30,31)32)13-22(11-18)28(33,34)35;/h8-13,17,19H,3-7,14-16H2,1-2H3,(H,42,43);1H
InChIKeyVHVTYCZWFLWHNA-UHFFFAOYSA-N
MW713.95 g/mol
LogP7.36
Rot. Bonds10

About 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 46851612) has the molecular formula C28H32BrClF6N6O2 and a molecular weight of 713.95 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]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID46851612
Molecular FormulaC28H32BrClF6N6O2
Molecular Weight713.95 g/mol
Exact Mass712.14
IUPAC Name4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCCN(CC1CCC(C(=O)O)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C28H31BrF6N6O2.ClH/c1-3-40(14-17-4-6-19(7-5-17)25(42)43)24-9-8-23(29)12-20(24)16-41(26-36-38-39(2)37-26)15-18-10-21(27(30,31)32)13-22(11-18)28(33,34)35;/h8-13,17,19H,3-7,14-16H2,1-2H3,(H,42,43);1H
InChIKeyVHVTYCZWFLWHNA-UHFFFAOYSA-N
XLogP7.36
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.95
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 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) is 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;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]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is CCN(CC1CCC(C(=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 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is VHVTYCZWFLWHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrF6N6O2.ClH/c1-3-40(14-17-4-6-19(7-5-17)25(42)43)24-9-8-23(29)12-20(24)16-41(26-36-38-39(2)37-26)15-18-10-21(27(30,31)32)13-22(11-18)28(33,34)35;/h8-13,17,19H,3-7,14-16H2,1-2H3,(H,42,43);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]cyclohexane-1-carboxylic acid;hydrochloride?
4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 713.95 g/mol, XLogP of 7.36, 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]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 46851612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).