(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one

C16H17F6N3O — CID 142981454

IUPAC(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESN/C(=C\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCCC1
InChIInChI=1S/C16H17F6N3O/c17-15(18,19)11-5-10(6-12(7-11)16(20,21)22)8-24-9-13(23)14(26)25-3-1-2-4-25/h5-7,9,24H,1-4,8,23H2/b13-9-
InChIKeyDWATVMARGUEMCK-LCYFTJDESA-N
MW381.32 g/mol
LogP3.24
Rot. Bonds4

About (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one

(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 142981454) has the molecular formula C16H17F6N3O and a molecular weight of 381.32 g/mol. Its IUPAC name is (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID142981454
Molecular FormulaC16H17F6N3O
Molecular Weight381.32 g/mol
Exact Mass381.13
IUPAC Name(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESN/C(=C\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCCC1
InChIInChI=1S/C16H17F6N3O/c17-15(18,19)11-5-10(6-12(7-11)16(20,21)22)8-24-9-13(23)14(26)25-3-1-2-4-25/h5-7,9,24H,1-4,8,23H2/b13-9-
InChIKeyDWATVMARGUEMCK-LCYFTJDESA-N
XLogP3.24
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 142981454) is (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one is N/C(=C\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCCC1.
What is the InChIKey of (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is DWATVMARGUEMCK-LCYFTJDESA-N. The full InChI is InChI=1S/C16H17F6N3O/c17-15(18,19)11-5-10(6-12(7-11)16(20,21)22)8-24-9-13(23)14(26)25-3-1-2-4-25/h5-7,9,24H,1-4,8,23H2/b13-9-.
What are the key properties of (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one?
(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 381.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 142981454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).