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

C29H27F9N6O — CID 11657501

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCOc1ccc(CN(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H27F9N6O/c1-42(2)14-17-5-8-25(45-4)24(11-17)23-7-6-20(27(30,31)32)12-19(23)16-44(26-39-41-43(3)40-26)15-18-9-21(28(33,34)35)13-22(10-18)29(36,37)38/h5-13H,14-16H2,1-4H3
InChIKeyVERZDMLBNATJKG-UHFFFAOYSA-N
MW646.56 g/mol
LogP7.21
Rot. Bonds9

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 11657501) has the molecular formula C29H27F9N6O and a molecular weight of 646.56 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID11657501
Molecular FormulaC29H27F9N6O
Molecular Weight646.56 g/mol
Exact Mass646.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCOc1ccc(CN(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H27F9N6O/c1-42(2)14-17-5-8-25(45-4)24(11-17)23-7-6-20(27(30,31)32)12-19(23)16-44(26-39-41-43(3)40-26)15-18-9-21(28(33,34)35)13-22(10-18)29(36,37)38/h5-13H,14-16H2,1-4H3
InChIKeyVERZDMLBNATJKG-UHFFFAOYSA-N
XLogP7.21
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.56
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 11657501) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is COc1ccc(CN(C)C)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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is VERZDMLBNATJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F9N6O/c1-42(2)14-17-5-8-25(45-4)24(11-17)23-7-6-20(27(30,31)32)12-19(23)16-44(26-39-41-43(3)40-26)15-18-9-21(28(33,34)35)13-22(10-18)29(36,37)38/h5-13H,14-16H2,1-4H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 646.56 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 11657501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).