2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide

C22H16ClF4N5O3 — CID 134115814

IUPAC2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide
SMILESO=C(N/N=C(/CNC(=O)c1cccnc1Cl)c1cccc(F)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H16ClF4N5O3/c23-19-17(5-2-10-28-19)20(33)29-12-18(13-3-1-4-14(24)11-13)31-32-21(34)30-15-6-8-16(9-7-15)35-22(25,26)27/h1-11H,12H2,(H,29,33)(H2,30,32,34)/b31-18-
InChIKeyBMKAUVBXMUEILZ-MNBJERMJSA-N
MW509.85 g/mol
LogP4.73
Rot. Bonds7

About 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide

2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide (PubChem CID 134115814) has the molecular formula C22H16ClF4N5O3 and a molecular weight of 509.85 g/mol. Its IUPAC name is 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide
PubChem CID134115814
Molecular FormulaC22H16ClF4N5O3
Molecular Weight509.85 g/mol
Exact Mass509.09
IUPAC Name2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide
SMILESO=C(N/N=C(/CNC(=O)c1cccnc1Cl)c1cccc(F)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H16ClF4N5O3/c23-19-17(5-2-10-28-19)20(33)29-12-18(13-3-1-4-14(24)11-13)31-32-21(34)30-15-6-8-16(9-7-15)35-22(25,26)27/h1-11H,12H2,(H,29,33)(H2,30,32,34)/b31-18-
InChIKeyBMKAUVBXMUEILZ-MNBJERMJSA-N
XLogP4.73
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.85
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide
CID 134123737
methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate
CID 134104383
2-(3-fluoroanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632897
3-chloro-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 9442489
1-[(E)-[2-(4-isocyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59438719
2-chloro-5-fluoro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide
CID 13251606
N-(4-fluorophenyl)-2-[4-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 23632434
2-(4-fluoroanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632891
2-amino-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 62060327
2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide
CID 47987463
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid
CID 91438961

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide (CID 134115814) is 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide is O=C(N/N=C(/CNC(=O)c1cccnc1Cl)c1cccc(F)c1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide?
The InChIKey is BMKAUVBXMUEILZ-MNBJERMJSA-N. The full InChI is InChI=1S/C22H16ClF4N5O3/c23-19-17(5-2-10-28-19)20(33)29-12-18(13-3-1-4-14(24)11-13)31-32-21(34)30-15-6-8-16(9-7-15)35-22(25,26)27/h1-11H,12H2,(H,29,33)(H2,30,32,34)/b31-18-.
What are the key properties of 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide?
2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide has a molecular weight of 509.85 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 134115814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).