1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C23H26F3N3O2 — CID 166010608

IUPAC1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(Cc1cncn1C)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O2/c1-17-5-3-4-6-18(17)12-29(13-20-11-27-16-28(20)2)14-21(30)15-31-22-9-7-19(8-10-22)23(24,25)26/h3-11,16,21,30H,12-15H2,1-2H3
InChIKeyFAUYWJKEXYGPGP-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.19
Rot. Bonds9

About 1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 166010608) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID166010608
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(Cc1cncn1C)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O2/c1-17-5-3-4-6-18(17)12-29(13-20-11-27-16-28(20)2)14-21(30)15-31-22-9-7-19(8-10-22)23(24,25)26/h3-11,16,21,30H,12-15H2,1-2H3
InChIKeyFAUYWJKEXYGPGP-UHFFFAOYSA-N
XLogP4.19
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010540
N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-[(2-methylphenyl)methyl-(1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 167704525
1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717323
(2R)-1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93162759
1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 167684724
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-[(2-methylphenyl)methyl]-1,3-thiazole-2-carboxamide;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide;1-[(2-methylphenyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 167637599
N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 166010595
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile
CID 167570831
1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010518
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-[(2-methylphenyl)methyl]cyclopenta-1,3-diene-1-carboxamide;tetrakis(N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-[(2-methylphenyl)methyl]cyclopenta-1,4-diene-1-carboxamide)
CID 167551647
3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzamide
CID 167570832

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 166010608) is 1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is Cc1ccccc1CN(Cc1cncn1C)CC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is FAUYWJKEXYGPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-17-5-3-4-6-18(17)12-29(13-20-11-27-16-28(20)2)14-21(30)15-31-22-9-7-19(8-10-22)23(24,25)26/h3-11,16,21,30H,12-15H2,1-2H3.
What are the key properties of 1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 433.47 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 166010608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).