3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one

C21H17F6N3O3 — CID 142981464

IUPAC3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
SMILESN/C(C(=O)N1CCOC1=O)=C(\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C21H17F6N3O3/c22-20(23,24)14-8-12(9-15(10-14)21(25,26)27)11-29-17(13-4-2-1-3-5-13)16(28)18(31)30-6-7-33-19(30)32/h1-5,8-10,29H,6-7,11,28H2/b17-16-
InChIKeyHZRDFFZHTKDYHZ-MSUUIHNZSA-N
MW473.37 g/mol
LogP4.12
Rot. Bonds5

About 3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one

3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 142981464) has the molecular formula C21H17F6N3O3 and a molecular weight of 473.37 g/mol. Its IUPAC name is 3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID142981464
Molecular FormulaC21H17F6N3O3
Molecular Weight473.37 g/mol
Exact Mass473.12
IUPAC Name3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
SMILESN/C(C(=O)N1CCOC1=O)=C(\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C21H17F6N3O3/c22-20(23,24)14-8-12(9-15(10-14)21(25,26)27)11-29-17(13-4-2-1-3-5-13)16(28)18(31)30-6-7-33-19(30)32/h1-5,8-10,29H,6-7,11,28H2/b17-16-
InChIKeyHZRDFFZHTKDYHZ-MSUUIHNZSA-N
XLogP4.12
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one
CID 142823191
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;hydrochloride
CID 142664980
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
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CID 142981440
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 9467071
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide
CID 143135379
(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
CID 15896169
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one (CID 142981464) is 3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one is N/C(C(=O)N1CCOC1=O)=C(\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is HZRDFFZHTKDYHZ-MSUUIHNZSA-N. The full InChI is InChI=1S/C21H17F6N3O3/c22-20(23,24)14-8-12(9-15(10-14)21(25,26)27)11-29-17(13-4-2-1-3-5-13)16(28)18(31)30-6-7-33-19(30)32/h1-5,8-10,29H,6-7,11,28H2/b17-16-.
What are the key properties of 3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 473.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 142981464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).