methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate

C21H24F3NO4 — CID 20501356

IUPACmethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C21H24F3NO4/c1-13(9-15-7-8-16(20(27)29-3)11-19(15)28-2)25-12-18(26)14-5-4-6-17(10-14)21(22,23)24/h4-8,10-11,13,18,25-26H,9,12H2,1-3H3
InChIKeyWONRPDPFXYVGSU-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.75
Rot. Bonds8

About methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate

methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate (PubChem CID 20501356) has the molecular formula C21H24F3NO4 and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate
PubChem CID20501356
Molecular FormulaC21H24F3NO4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Namemethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C21H24F3NO4/c1-13(9-15-7-8-16(20(27)29-3)11-19(15)28-2)25-12-18(26)14-5-4-6-17(10-14)21(22,23)24/h4-8,10-11,13,18,25-26H,9,12H2,1-3H3
InChIKeyWONRPDPFXYVGSU-UHFFFAOYSA-N
XLogP3.75
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate with MolForge

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Related Compounds

2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate
CID 70551657
2-[1-(1H-indol-3-yl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 139750798
2-[1-[4-(aminomethyl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70554567
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
4-[(3R)-3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzamide
CID 70430540
4-[(3R)-3-[[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzamide
CID 70430543
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
CID 70534879
methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate
CID 44522721
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate (CID 20501356) is methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate is COC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate?
The InChIKey is WONRPDPFXYVGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4/c1-13(9-15-7-8-16(20(27)29-3)11-19(15)28-2)25-12-18(26)14-5-4-6-17(10-14)21(22,23)24/h4-8,10-11,13,18,25-26H,9,12H2,1-3H3.
What are the key properties of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate?
methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate has a molecular weight of 411.42 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate is sourced from PubChem (CID 20501356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).