4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

C33H41ClF6N6O2 — CID 10032683

IUPAC4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CC)n1)CCCC2.Cl
InChIInChI=1S/C33H40F6N6O2.ClH/c1-3-43(18-21-9-11-23(12-10-21)30(46)47)29-16-25-8-6-5-7-24(25)15-26(29)20-44(31-40-42-45(4-2)41-31)19-22-13-27(32(34,35)36)17-28(14-22)33(37,38)39;/h13-17,21,23H,3-12,18-20H2,1-2H3,(H,46,47);1H
InChIKeyZFAUIZMJQRCTCA-UHFFFAOYSA-N
MW703.17 g/mol
LogP7.96
Rot. Bonds11

About 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 10032683) has the molecular formula C33H41ClF6N6O2 and a molecular weight of 703.17 g/mol. Its IUPAC name is 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID10032683
Molecular FormulaC33H41ClF6N6O2
Molecular Weight703.17 g/mol
Exact Mass702.29
IUPAC Name4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CC)n1)CCCC2.Cl
InChIInChI=1S/C33H40F6N6O2.ClH/c1-3-43(18-21-9-11-23(12-10-21)30(46)47)29-16-25-8-6-5-7-24(25)15-26(29)20-44(31-40-42-45(4-2)41-31)19-22-13-27(32(34,35)36)17-28(14-22)33(37,38)39;/h13-17,21,23H,3-12,18-20H2,1-2H3,(H,46,47);1H
InChIKeyZFAUIZMJQRCTCA-UHFFFAOYSA-N
XLogP7.96
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.17
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 10032683) is 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is CCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CC)n1)CCCC2.Cl.
What is the InChIKey of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is ZFAUIZMJQRCTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F6N6O2.ClH/c1-3-43(18-21-9-11-23(12-10-21)30(46)47)29-16-25-8-6-5-7-24(25)15-26(29)20-44(31-40-42-45(4-2)41-31)19-22-13-27(32(34,35)36)17-28(14-22)33(37,38)39;/h13-17,21,23H,3-12,18-20H2,1-2H3,(H,46,47);1H.
What are the key properties of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 703.17 g/mol, XLogP of 7.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 10032683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).