1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one

C26H24F3N5O3 — CID 172930190

IUPAC1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
SMILESC/C(=N/OCc1ccccc1C(F)(F)F)c1cccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C26H24F3N5O3/c1-17-8-6-13-24(34-25(35)33(3)31-32-34)22(17)16-36-21-11-7-10-19(14-21)18(2)30-37-15-20-9-4-5-12-23(20)26(27,28)29/h4-14H,15-16H2,1-3H3/b30-18-
InChIKeyMYVYYWBWPFOUAW-YKQZZPSBSA-N
MW511.50 g/mol
LogP4.81
Rot. Bonds8

About 1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 172930190) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID172930190
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
SMILESC/C(=N/OCc1ccccc1C(F)(F)F)c1cccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C26H24F3N5O3/c1-17-8-6-13-24(34-25(35)33(3)31-32-34)22(17)16-36-21-11-7-10-19(14-21)18(2)30-37-15-20-9-4-5-12-23(20)26(27,28)29/h4-14H,15-16H2,1-3H3/b30-18-
InChIKeyMYVYYWBWPFOUAW-YKQZZPSBSA-N
XLogP4.81
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.81
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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Related Compounds

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N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one (CID 172930190) is 1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one is C/C(=N/OCc1ccccc1C(F)(F)F)c1cccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is MYVYYWBWPFOUAW-YKQZZPSBSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-17-8-6-13-24(34-25(35)33(3)31-32-34)22(17)16-36-21-11-7-10-19(14-21)18(2)30-37-15-20-9-4-5-12-23(20)26(27,28)29/h4-14H,15-16H2,1-3H3/b30-18-.
What are the key properties of 1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 511.50 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 172930190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).