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

C27H26F3N5O3 — CID 90262014

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCC(=NOCc1cccc(C(F)(F)F)c1)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C27H26F3N5O3/c1-17-7-5-10-24(35-26(36)34(4)32-33-35)23(17)16-37-25-12-11-21(13-18(25)2)19(3)31-38-15-20-8-6-9-22(14-20)27(28,29)30/h5-14H,15-16H2,1-4H3
InChIKeyMUAGRRAIKCVSCT-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.12
Rot. Bonds8

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

1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 90262014) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID90262014
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCC(=NOCc1cccc(C(F)(F)F)c1)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C27H26F3N5O3/c1-17-7-5-10-24(35-26(36)34(4)32-33-35)23(17)16-37-25-12-11-21(13-18(25)2)19(3)31-38-15-20-8-6-9-22(14-20)27(28,29)30/h5-14H,15-16H2,1-4H3
InChIKeyMUAGRRAIKCVSCT-UHFFFAOYSA-N
XLogP5.12
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.12
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 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one (CID 90262014) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one is CC(=NOCc1cccc(C(F)(F)F)c1)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is MUAGRRAIKCVSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-17-7-5-10-24(35-26(36)34(4)32-33-35)23(17)16-37-25-12-11-21(13-18(25)2)19(3)31-38-15-20-8-6-9-22(14-20)27(28,29)30/h5-14H,15-16H2,1-4H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 525.53 g/mol, XLogP of 5.12, 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-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 90262014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).