methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate

C22H24F3NO3 — CID 70551657

IUPACmethyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1CC(C)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO3/c1-15(12-17-7-4-3-6-16(17)10-11-21(28)29-2)26-14-20(27)18-8-5-9-19(13-18)22(23,24)25/h3-11,13,15,20,26-27H,12,14H2,1-2H3
InChIKeySZUXOCJKJSBXNZ-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.15
Rot. Bonds8

About methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate

methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate (PubChem CID 70551657) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate
PubChem CID70551657
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Namemethyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1CC(C)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO3/c1-15(12-17-7-4-3-6-16(17)10-11-21(28)29-2)26-14-20(27)18-8-5-9-19(13-18)22(23,24)25/h3-11,13,15,20,26-27H,12,14H2,1-2H3
InChIKeySZUXOCJKJSBXNZ-UHFFFAOYSA-N
XLogP4.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate
CID 20501356
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
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
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
CID 70534879
4-[(3R)-3-[[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzamide
CID 70430543
4-[(3R)-3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzamide
CID 70430540
2-(heptan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60980974
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(1-methoxypropan-2-yl)urea
CID 111108807

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate (CID 70551657) is methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccccc1CC(C)NCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate?
The InChIKey is SZUXOCJKJSBXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-15(12-17-7-4-3-6-16(17)10-11-21(28)29-2)26-14-20(27)18-8-5-9-19(13-18)22(23,24)25/h3-11,13,15,20,26-27H,12,14H2,1-2H3.
What are the key properties of methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate?
methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate has a molecular weight of 407.43 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate is sourced from PubChem (CID 70551657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).