N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide

C21H24F4N2O2 — CID 129274745

IUPACN'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide
SMILESCOc1cc(/N=C/N(C)C(C)C)c(C)cc1C(O)(c1ccccc1F)C(F)(F)F
InChIInChI=1S/C21H24F4N2O2/c1-13(2)27(4)12-26-18-11-19(29-5)16(10-14(18)3)20(28,21(23,24)25)15-8-6-7-9-17(15)22/h6-13,28H,1-5H3/b26-12+
InChIKeyBUSDDUKOQZIYIB-RPPGKUMJSA-N
MW412.43 g/mol
LogP4.94
Rot. Bonds6

About N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide

N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide (PubChem CID 129274745) has the molecular formula C21H24F4N2O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide.

Molecular Properties

Compound NameN'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide
PubChem CID129274745
Molecular FormulaC21H24F4N2O2
Molecular Weight412.43 g/mol
Exact Mass412.18
IUPAC NameN'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide
SMILESCOc1cc(/N=C/N(C)C(C)C)c(C)cc1C(O)(c1ccccc1F)C(F)(F)F
InChIInChI=1S/C21H24F4N2O2/c1-13(2)27(4)12-26-18-11-19(29-5)16(10-14(18)3)20(28,21(23,24)25)15-8-6-7-9-17(15)22/h6-13,28H,1-5H3/b26-12+
InChIKeyBUSDDUKOQZIYIB-RPPGKUMJSA-N
XLogP4.94
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The IUPAC name of N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide (CID 129274745) is N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide.
What is the SMILES notation for N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The canonical SMILES for N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide is COc1cc(/N=C/N(C)C(C)C)c(C)cc1C(O)(c1ccccc1F)C(F)(F)F.
What is the InChIKey of N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The InChIKey is BUSDDUKOQZIYIB-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H24F4N2O2/c1-13(2)27(4)12-26-18-11-19(29-5)16(10-14(18)3)20(28,21(23,24)25)15-8-6-7-9-17(15)22/h6-13,28H,1-5H3/b26-12+.
What are the key properties of N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide?
N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide has a molecular weight of 412.43 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-methoxy-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-hydroxyethyl]phenyl]-N-methyl-N-propan-2-ylmethanimidamide is sourced from PubChem (CID 129274745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).