2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol

C29H34F9N7O — CID 87637822

IUPAC2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol
SMILESCC(NCC1CCC(CCO)CC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H34F9N7O/c1-17(39-13-19-5-3-18(4-6-19)7-8-46)25-21(11-24(14-40-25)29(36,37)38)16-45(26-41-43-44(2)42-26)15-20-9-22(27(30,31)32)12-23(10-20)28(33,34)35/h9-12,14,17-19,39,46H,3-8,13,15-16H2,1-2H3
InChIKeyZOMWENDQWMLZHM-UHFFFAOYSA-N
MW667.62 g/mol
LogP6.71
Rot. Bonds11

About 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol

2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol (PubChem CID 87637822) has the molecular formula C29H34F9N7O and a molecular weight of 667.62 g/mol. Its IUPAC name is 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol.

Molecular Properties

Compound Name2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol
PubChem CID87637822
Molecular FormulaC29H34F9N7O
Molecular Weight667.62 g/mol
Exact Mass667.27
IUPAC Name2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol
SMILESCC(NCC1CCC(CCO)CC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H34F9N7O/c1-17(39-13-19-5-3-18(4-6-19)7-8-46)25-21(11-24(14-40-25)29(36,37)38)16-45(26-41-43-44(2)42-26)15-20-9-22(27(30,31)32)12-23(10-20)28(33,34)35/h9-12,14,17-19,39,46H,3-8,13,15-16H2,1-2H3
InChIKeyZOMWENDQWMLZHM-UHFFFAOYSA-N
XLogP6.71
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.62
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol?
The IUPAC name of 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol (CID 87637822) is 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol.
What is the SMILES notation for 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol?
The canonical SMILES for 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol is CC(NCC1CCC(CCO)CC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol?
The InChIKey is ZOMWENDQWMLZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F9N7O/c1-17(39-13-19-5-3-18(4-6-19)7-8-46)25-21(11-24(14-40-25)29(36,37)38)16-45(26-41-43-44(2)42-26)15-20-9-22(27(30,31)32)12-23(10-20)28(33,34)35/h9-12,14,17-19,39,46H,3-8,13,15-16H2,1-2H3.
What are the key properties of 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol?
2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol has a molecular weight of 667.62 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]ethylamino]methyl]cyclohexyl]ethanol is sourced from PubChem (CID 87637822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).