N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C18H14F3N3O3 — CID 2746517

IUPACN-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESN/C(=N\C(=O)CCn1c(=O)oc2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O3/c19-18(20,21)12-7-5-11(6-8-12)16(22)23-15(25)9-10-24-13-3-1-2-4-14(13)27-17(24)26/h1-8H,9-10H2,(H2,22,23,25)
InChIKeyQLANPQKTFSRGIK-UHFFFAOYSA-N
MW377.32 g/mol
LogP2.94
Rot. Bonds4

About N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 2746517) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID2746517
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC NameN-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESN/C(=N\C(=O)CCn1c(=O)oc2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O3/c19-18(20,21)12-7-5-11(6-8-12)16(22)23-15(25)9-10-24-13-3-1-2-4-14(13)27-17(24)26/h1-8H,9-10H2,(H2,22,23,25)
InChIKeyQLANPQKTFSRGIK-UHFFFAOYSA-N
XLogP2.94
TPSA90.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55444882
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 27990436
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 2744505
3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-benzoxazol-2-one
CID 33268212
N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823
3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27990480
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 30872826
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310901
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705664
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 31871907
N-(dicyclopropylmethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24620743

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 2746517) is N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is N/C(=N\C(=O)CCn1c(=O)oc2ccccc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is QLANPQKTFSRGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c19-18(20,21)12-7-5-11(6-8-12)16(22)23-15(25)9-10-24-13-3-1-2-4-14(13)27-17(24)26/h1-8H,9-10H2,(H2,22,23,25).
What are the key properties of N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 377.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 2746517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).