1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C24H26F3NO2 — CID 166010540

IUPAC1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(CC1=CC=CC1)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26F3NO2/c1-18-6-2-5-9-20(18)15-28(14-19-7-3-4-8-19)16-22(29)17-30-23-12-10-21(11-13-23)24(25,26)27/h2-7,9-13,22,29H,8,14-17H2,1H3
InChIKeyFYYAUTJIYWUILQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.14
Rot. Bonds9

About 1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 166010540) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID166010540
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(CC1=CC=CC1)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26F3NO2/c1-18-6-2-5-9-20(18)15-28(14-19-7-3-4-8-19)16-22(29)17-30-23-12-10-21(11-13-23)24(25,26)27/h2-7,9-13,22,29H,8,14-17H2,1H3
InChIKeyFYYAUTJIYWUILQ-UHFFFAOYSA-N
XLogP5.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylimidazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010608
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
1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717323
(2R)-1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93162759
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
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
3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile
CID 167570831
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443
3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzamide
CID 167570832
4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
5-[[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-[(2-methylphenyl)methyl]amino]methyl]piperidin-2-one;5-[[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-[(2-methylphenyl)methyl]amino]methyl]-1H-pyridin-2-one;1-[(2-methylphenyl)methyl-(pyridin-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-methylphenyl)methyl-(quinolin-6-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 167617103

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 166010540) is 1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is Cc1ccccc1CN(CC1=CC=CC1)CC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is FYYAUTJIYWUILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO2/c1-18-6-2-5-9-20(18)15-28(14-19-7-3-4-8-19)16-22(29)17-30-23-12-10-21(11-13-23)24(25,26)27/h2-7,9-13,22,29H,8,14-17H2,1H3.
What are the key properties of 1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 417.47 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 166010540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).