[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol

C30H35F9N6O — CID 59658010

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
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
InChIInChI=1S/C30H35F9N6O/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
InChIKeyKKRLYSRAYYMBGV-UHFFFAOYSA-N
MW666.63 g/mol
LogP7.41
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

[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol (PubChem CID 59658010) has the molecular formula C30H35F9N6O and a molecular weight of 666.63 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.

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
PubChem CID59658010
Molecular FormulaC30H35F9N6O
Molecular Weight666.63 g/mol
Exact Mass666.27
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
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
InChIInChI=1S/C30H35F9N6O/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
InChIKeyKKRLYSRAYYMBGV-UHFFFAOYSA-N
XLogP7.41
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 57.41
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 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?
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 (CID 59658010) 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.
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?
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 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.
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?
The InChIKey is KKRLYSRAYYMBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F9N6O/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.
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?
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol has a molecular weight of 666.63 g/mol, XLogP of 7.41, 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 is sourced from PubChem (CID 59658010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).