N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide

C23H25F3N6 — CID 178172130

IUPACN'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide
SMILESC/N=C/N(CC#Cc1nccn1C)Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C23H25F3N6/c1-17(2)32-15-20(23(24,25)26)29-22(32)19-9-7-18(8-10-19)14-31(16-27-3)12-5-6-21-28-11-13-30(21)4/h7-11,13,15-17H,12,14H2,1-4H3/b27-16+
InChIKeyFFLNJHAQUIHRNA-JVWAILMASA-N
MW442.49 g/mol
LogP4.40
Rot. Bonds6

About N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide

N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide (PubChem CID 178172130) has the molecular formula C23H25F3N6 and a molecular weight of 442.49 g/mol. Its IUPAC name is N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide
PubChem CID178172130
Molecular FormulaC23H25F3N6
Molecular Weight442.49 g/mol
Exact Mass442.21
IUPAC NameN'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide
SMILESC/N=C/N(CC#Cc1nccn1C)Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C23H25F3N6/c1-17(2)32-15-20(23(24,25)26)29-22(32)19-9-7-18(8-10-19)14-31(16-27-3)12-5-6-21-28-11-13-30(21)4/h7-11,13,15-17H,12,14H2,1-4H3/b27-16+
InChIKeyFFLNJHAQUIHRNA-JVWAILMASA-N
XLogP4.40
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide?
The IUPAC name of N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide (CID 178172130) is N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide.
What is the SMILES notation for N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide?
The canonical SMILES for N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide is C/N=C/N(CC#Cc1nccn1C)Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1.
What is the InChIKey of N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide?
The InChIKey is FFLNJHAQUIHRNA-JVWAILMASA-N. The full InChI is InChI=1S/C23H25F3N6/c1-17(2)32-15-20(23(24,25)26)29-22(32)19-9-7-18(8-10-19)14-31(16-27-3)12-5-6-21-28-11-13-30(21)4/h7-11,13,15-17H,12,14H2,1-4H3/b27-16+.
What are the key properties of N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide?
N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide has a molecular weight of 442.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide is sourced from PubChem (CID 178172130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).