N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C27H22F9N5O — CID 11721364

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCOc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H22F9N5O/c1-3-42-23-7-5-4-6-22(23)21-9-8-18(25(28,29)30)12-17(21)15-41(24-37-39-40(2)38-24)14-16-10-19(26(31,32)33)13-20(11-16)27(34,35)36/h4-13H,3,14-15H2,1-2H3
InChIKeyMUCHOHIGNBIVJF-UHFFFAOYSA-N
MW603.49 g/mol
LogP7.54
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 11721364) has the molecular formula C27H22F9N5O and a molecular weight of 603.49 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID11721364
Molecular FormulaC27H22F9N5O
Molecular Weight603.49 g/mol
Exact Mass603.17
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCOc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H22F9N5O/c1-3-42-23-7-5-4-6-22(23)21-9-8-18(25(28,29)30)12-17(21)15-41(24-37-39-40(2)38-24)14-16-10-19(26(31,32)33)13-20(11-16)27(34,35)36/h4-13H,3,14-15H2,1-2H3
InChIKeyMUCHOHIGNBIVJF-UHFFFAOYSA-N
XLogP7.54
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 11505812
CID 11505812
CID 11526971
CID 11526971
CID 11527346
CID 11527346
CID 11527489
CID 11527489
CID 11585388
CID 11585388
CID 11599769
CID 11599769
CID 11635838
CID 11635838
CID 11657501
CID 11657501
CID 11678824
CID 11678824
CID 11686259
CID 11686259
CID 11700008
CID 11700008
CID 11707203
CID 11707203

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 11721364) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCOc1ccccc1-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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is MUCHOHIGNBIVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F9N5O/c1-3-42-23-7-5-4-6-22(23)21-9-8-18(25(28,29)30)12-17(21)15-41(24-37-39-40(2)38-24)14-16-10-19(26(31,32)33)13-20(11-16)27(34,35)36/h4-13H,3,14-15H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 603.49 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 11721364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).