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

C28H27F6N5O — CID 11526971

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCOc1ccc(C(C)C)cc1-c1ccccc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H27F6N5O/c1-17(2)19-9-10-25(40-4)24(13-19)23-8-6-5-7-20(23)16-39(26-35-37-38(3)36-26)15-18-11-21(27(29,30)31)14-22(12-18)28(32,33)34/h5-14,17H,15-16H2,1-4H3
InChIKeyATLNMVNKNWYFGL-UHFFFAOYSA-N
MW563.55 g/mol
LogP7.25
Rot. Bonds8

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 11526971) has the molecular formula C28H27F6N5O and a molecular weight of 563.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID11526971
Molecular FormulaC28H27F6N5O
Molecular Weight563.55 g/mol
Exact Mass563.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCOc1ccc(C(C)C)cc1-c1ccccc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H27F6N5O/c1-17(2)19-9-10-25(40-4)24(13-19)23-8-6-5-7-20(23)16-39(26-35-37-38(3)36-26)15-18-11-21(27(29,30)31)14-22(12-18)28(32,33)34/h5-14,17H,15-16H2,1-4H3
InChIKeyATLNMVNKNWYFGL-UHFFFAOYSA-N
XLogP7.25
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 11526971) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine is COc1ccc(C(C)C)cc1-c1ccccc1CN(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-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is ATLNMVNKNWYFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N5O/c1-17(2)19-9-10-25(40-4)24(13-19)23-8-6-5-7-20(23)16-39(26-35-37-38(3)36-26)15-18-11-21(27(29,30)31)14-22(12-18)28(32,33)34/h5-14,17H,15-16H2,1-4H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 563.55 g/mol, XLogP of 7.25, 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-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 11526971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).