[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

C30H36ClF9N6O — CID 87308991

IUPAC[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
SMILESCCN(CC1CCC(CO)CC1)c1cc(C(F)(F)F)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C30H35F9N6O.ClH/c1-4-44(14-19-5-7-20(17-46)8-6-19)26-13-25(30(37,38)39)18(2)9-22(26)16-45(27-40-42-43(3)41-27)15-21-10-23(28(31,32)33)12-24(11-21)29(34,35)36;/h9-13,19-20,46H,4-8,14-17H2,1-3H3;1H
InChIKeyUOGHFZCXNKHJCS-UHFFFAOYSA-N
MW703.09 g/mol
LogP7.83
Rot. Bonds10

About [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

[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 (PubChem CID 87308991) has the molecular formula C30H36ClF9N6O and a molecular weight of 703.09 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87308991
Molecular FormulaC30H36ClF9N6O
Molecular Weight703.09 g/mol
Exact Mass702.25
IUPAC Name[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
SMILESCCN(CC1CCC(CO)CC1)c1cc(C(F)(F)F)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C30H35F9N6O.ClH/c1-4-44(14-19-5-7-20(17-46)8-6-19)26-13-25(30(37,38)39)18(2)9-22(26)16-45(27-40-42-43(3)41-27)15-21-10-23(28(31,32)33)12-24(11-21)29(34,35)36;/h9-13,19-20,46H,4-8,14-17H2,1-3H3;1H
InChIKeyUOGHFZCXNKHJCS-UHFFFAOYSA-N
XLogP7.83
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.09
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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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]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol;hydrochloride?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(CC1CCC(CO)CC1)c1cc(C(F)(F)F)c(C)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]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol;hydrochloride?
The InChIKey is UOGHFZCXNKHJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F9N6O.ClH/c1-4-44(14-19-5-7-20(17-46)8-6-19)26-13-25(30(37,38)39)18(2)9-22(26)16-45(27-40-42-43(3)41-27)15-21-10-23(28(31,32)33)12-24(11-21)29(34,35)36;/h9-13,19-20,46H,4-8,14-17H2,1-3H3;1H.
What are the key properties of [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?
[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 has a molecular weight of 703.09 g/mol, XLogP of 7.83, 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]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol;hydrochloride is sourced from PubChem (CID 87308991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).