N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C16H17F3IN5O2 — CID 111055604

IUPACN-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1cccnc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N5O2.HI/c17-16(18,19)26-13-5-3-12(4-6-13)24-15(20)23-9-8-22-14(25)11-2-1-7-21-10-11;/h1-7,10H,8-9H2,(H,22,25)(H3,20,23,24);1H
InChIKeyOODOXEXLHYOTIB-UHFFFAOYSA-N
MW495.24 g/mol
LogP2.75
Rot. Bonds6

About N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111055604) has the molecular formula C16H17F3IN5O2 and a molecular weight of 495.24 g/mol. Its IUPAC name is N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID111055604
Molecular FormulaC16H17F3IN5O2
Molecular Weight495.24 g/mol
Exact Mass495.04
IUPAC NameN-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1cccnc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N5O2.HI/c17-16(18,19)26-13-5-3-12(4-6-13)24-15(20)23-9-8-22-14(25)11-2-1-7-21-10-11;/h1-7,10H,8-9H2,(H,22,25)(H3,20,23,24);1H
InChIKeyOODOXEXLHYOTIB-UHFFFAOYSA-N
XLogP2.75
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.24
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070805
N-(2-pyridin-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 39559682
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111817604
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819584
N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055564
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide
CID 111032162
N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 21203373
N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]pyridine-3-carboxamide
CID 21203387

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111055604) is N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide is I.N/C(=N\CCNC(=O)c1cccnc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is OODOXEXLHYOTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2.HI/c17-16(18,19)26-13-5-3-12(4-6-13)24-15(20)23-9-8-22-14(25)11-2-1-7-21-10-11;/h1-7,10H,8-9H2,(H,22,25)(H3,20,23,24);1H.
What are the key properties of N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 495.24 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111055604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).