N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine

C22H20F9N7O — CID 25012395

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
SMILESCC/C(=N\OC)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C22H20F9N7O/c1-4-17(35-39-3)18-13(7-16(9-32-18)22(29,30)31)11-38(19-33-36-37(2)34-19)10-12-5-14(20(23,24)25)8-15(6-12)21(26,27)28/h5-9H,4,10-11H2,1-3H3/b35-17+
InChIKeyVCCQGPQJRSCVCA-XJECJHNESA-N
MW569.43 g/mol
LogP5.63
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 25012395) has the molecular formula C22H20F9N7O and a molecular weight of 569.43 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
PubChem CID25012395
Molecular FormulaC22H20F9N7O
Molecular Weight569.43 g/mol
Exact Mass569.16
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
SMILESCC/C(=N\OC)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C22H20F9N7O/c1-4-17(35-39-3)18-13(7-16(9-32-18)22(29,30)31)11-38(19-33-36-37(2)34-19)10-12-5-14(20(23,24)25)8-15(6-12)21(26,27)28/h5-9H,4,10-11H2,1-3H3/b35-17+
InChIKeyVCCQGPQJRSCVCA-XJECJHNESA-N
XLogP5.63
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (CID 25012395) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is CC/C(=N\OC)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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is VCCQGPQJRSCVCA-XJECJHNESA-N. The full InChI is InChI=1S/C22H20F9N7O/c1-4-17(35-39-3)18-13(7-16(9-32-18)22(29,30)31)11-38(19-33-36-37(2)34-19)10-12-5-14(20(23,24)25)8-15(6-12)21(26,27)28/h5-9H,4,10-11H2,1-3H3/b35-17+.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 569.43 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 25012395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).