2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide

C18H15F3N4O4 — CID 167873510

IUPAC2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide
SMILESO=C(NC/C=C\CNC(=O)c1cccc2oc(=O)[nH]c12)c1ccc(C(F)(F)F)[nH]1
InChIInChI=1S/C18H15F3N4O4/c19-18(20,21)13-7-6-11(24-13)16(27)23-9-2-1-8-22-15(26)10-4-3-5-12-14(10)25-17(28)29-12/h1-7,24H,8-9H2,(H,22,26)(H,23,27)(H,25,28)/b2-1-
InChIKeySXEVQAMYFHQXHJ-UPHRSURJSA-N
MW408.34 g/mol
LogP2.18
Rot. Bonds6

About 2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide

2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide (PubChem CID 167873510) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide
PubChem CID167873510
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide
SMILESO=C(NC/C=C\CNC(=O)c1cccc2oc(=O)[nH]c12)c1ccc(C(F)(F)F)[nH]1
InChIInChI=1S/C18H15F3N4O4/c19-18(20,21)13-7-6-11(24-13)16(27)23-9-2-1-8-22-15(26)10-4-3-5-12-14(10)25-17(28)29-12/h1-7,24H,8-9H2,(H,22,26)(H,23,27)(H,25,28)/b2-1-
InChIKeySXEVQAMYFHQXHJ-UPHRSURJSA-N
XLogP2.18
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide (CID 167873510) is 2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide is O=C(NC/C=C\CNC(=O)c1cccc2oc(=O)[nH]c12)c1ccc(C(F)(F)F)[nH]1.
What is the InChIKey of 2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide?
The InChIKey is SXEVQAMYFHQXHJ-UPHRSURJSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c19-18(20,21)13-7-6-11(24-13)16(27)23-9-2-1-8-22-15(26)10-4-3-5-12-14(10)25-17(28)29-12/h1-7,24H,8-9H2,(H,22,26)(H,23,27)(H,25,28)/b2-1-.
What are the key properties of 2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide?
2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(Z)-4-[[5-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]but-2-enyl]-3H-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 167873510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).