1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine

C19H18F6N4O2 — CID 171536996

IUPAC1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine
SMILESC=CC(=O)N1CCC(OC(F)(F)c2ccc(C(F)(F)F)cc2)C1.Nc1ncc(F)cn1
InChIInChI=1S/C15H14F5NO2.C4H4FN3/c1-2-13(22)21-8-7-12(9-21)23-15(19,20)11-5-3-10(4-6-11)14(16,17)18;5-3-1-7-4(6)8-2-3/h2-6,12H,1,7-9H2;1-2H,(H2,6,7,8)
InChIKeyOKNPVJIEJGYNCB-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.76
Rot. Bonds4

About 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine

1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine (PubChem CID 171536996) has the molecular formula C19H18F6N4O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine
PubChem CID171536996
Molecular FormulaC19H18F6N4O2
Molecular Weight448.37 g/mol
Exact Mass448.13
IUPAC Name1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine
SMILESC=CC(=O)N1CCC(OC(F)(F)c2ccc(C(F)(F)F)cc2)C1.Nc1ncc(F)cn1
InChIInChI=1S/C15H14F5NO2.C4H4FN3/c1-2-13(22)21-8-7-12(9-21)23-15(19,20)11-5-3-10(4-6-11)14(16,17)18;5-3-1-7-4(6)8-2-3/h2-6,12H,1,7-9H2;1-2H,(H2,6,7,8)
InChIKeyOKNPVJIEJGYNCB-UHFFFAOYSA-N
XLogP3.76
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100977
1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171092796
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201
1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 156797234
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442
1-[(3S)-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532020
1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166101058
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319

Frequently Asked Questions

What is the IUPAC name of 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine?
The IUPAC name of 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine (CID 171536996) is 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine.
What is the SMILES notation for 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine?
The canonical SMILES for 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine is C=CC(=O)N1CCC(OC(F)(F)c2ccc(C(F)(F)F)cc2)C1.Nc1ncc(F)cn1.
What is the InChIKey of 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine?
The InChIKey is OKNPVJIEJGYNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5NO2.C4H4FN3/c1-2-13(22)21-8-7-12(9-21)23-15(19,20)11-5-3-10(4-6-11)14(16,17)18;5-3-1-7-4(6)8-2-3/h2-6,12H,1,7-9H2;1-2H,(H2,6,7,8).
What are the key properties of 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine?
1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine has a molecular weight of 448.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine is sourced from PubChem (CID 171536996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).