N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide

C22H21F4N3O3 — CID 6261595

IUPACN-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESC/C(=N/NC(=O)c1cccc(OC(F)(F)C(F)F)c1)c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C22H21F4N3O3/c1-13(14-8-10-17(11-9-14)27-19(30)15-4-2-5-15)28-29-20(31)16-6-3-7-18(12-16)32-22(25,26)21(23)24/h3,6-12,15,21H,2,4-5H2,1H3,(H,27,30)(H,29,31)/b28-13-
InChIKeyIIHDOQOYZIQDJC-QDTIIGTASA-N
MW451.42 g/mol
LogP4.82
Rot. Bonds8

About N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide

N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide (PubChem CID 6261595) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
PubChem CID6261595
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC NameN-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESC/C(=N/NC(=O)c1cccc(OC(F)(F)C(F)F)c1)c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C22H21F4N3O3/c1-13(14-8-10-17(11-9-14)27-19(30)15-4-2-5-15)28-29-20(31)16-6-3-7-18(12-16)32-22(25,26)21(23)24/h3,6-12,15,21H,2,4-5H2,1H3,(H,27,30)(H,29,31)/b28-13-
InChIKeyIIHDOQOYZIQDJC-QDTIIGTASA-N
XLogP4.82
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The IUPAC name of N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide (CID 6261595) is N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide.
What is the SMILES notation for N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The canonical SMILES for N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide is C/C(=N/NC(=O)c1cccc(OC(F)(F)C(F)F)c1)c1ccc(NC(=O)C2CCC2)cc1.
What is the InChIKey of N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The InChIKey is IIHDOQOYZIQDJC-QDTIIGTASA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-13(14-8-10-17(11-9-14)27-19(30)15-4-2-5-15)28-29-20(31)16-6-3-7-18(12-16)32-22(25,26)21(23)24/h3,6-12,15,21H,2,4-5H2,1H3,(H,27,30)(H,29,31)/b28-13-.
What are the key properties of N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide has a molecular weight of 451.42 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide is sourced from PubChem (CID 6261595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).