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

C31H35F9N6O2 — CID 59658007

IUPAC2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
SMILESCCCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C31H35F9N6O2/c1-3-10-45(16-20-6-4-19(5-7-20)13-27(47)48)26-9-8-23(29(32,33)34)14-22(26)18-46(28-41-43-44(2)42-28)17-21-11-24(30(35,36)37)15-25(12-21)31(38,39)40/h8-9,11-12,14-15,19-20H,3-7,10,13,16-18H2,1-2H3,(H,47,48)
InChIKeyNLAWJOMYWRZKAY-UHFFFAOYSA-N
MW694.64 g/mol
LogP7.97
Rot. Bonds12

About 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (PubChem CID 59658007) has the molecular formula C31H35F9N6O2 and a molecular weight of 694.64 g/mol. Its IUPAC name is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
PubChem CID59658007
Molecular FormulaC31H35F9N6O2
Molecular Weight694.64 g/mol
Exact Mass694.27
IUPAC Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
SMILESCCCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C31H35F9N6O2/c1-3-10-45(16-20-6-4-19(5-7-20)13-27(47)48)26-9-8-23(29(32,33)34)14-22(26)18-46(28-41-43-44(2)42-28)17-21-11-24(30(35,36)37)15-25(12-21)31(38,39)40/h8-9,11-12,14-15,19-20H,3-7,10,13,16-18H2,1-2H3,(H,47,48)
InChIKeyNLAWJOMYWRZKAY-UHFFFAOYSA-N
XLogP7.97
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.64
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (CID 59658007) is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is CCCN(CC1CCC(CC(=O)O)CC1)c1ccc(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-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The InChIKey is NLAWJOMYWRZKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F9N6O2/c1-3-10-45(16-20-6-4-19(5-7-20)13-27(47)48)26-9-8-23(29(32,33)34)14-22(26)18-46(28-41-43-44(2)42-28)17-21-11-24(30(35,36)37)15-25(12-21)31(38,39)40/h8-9,11-12,14-15,19-20H,3-7,10,13,16-18H2,1-2H3,(H,47,48).
What are the key properties of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid has a molecular weight of 694.64 g/mol, XLogP of 7.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 59658007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).