N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide

C25H20F3N5O2 — CID 130429789

IUPACN-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESN#Cc1ccc(C/N=C(\N)c2cc(-c3ccc(OC(F)(F)F)cc3)cc(NC(=O)C3CC3)n2)cc1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)35-20-9-7-17(8-10-20)19-11-21(32-22(12-19)33-24(34)18-5-6-18)23(30)31-14-16-3-1-15(13-29)2-4-16/h1-4,7-12,18H,5-6,14H2,(H2,30,31)(H,32,33,34)
InChIKeyXFMKBVMNLVGPRZ-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.77
Rot. Bonds7

About N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide

N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 130429789) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID130429789
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC NameN-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESN#Cc1ccc(C/N=C(\N)c2cc(-c3ccc(OC(F)(F)F)cc3)cc(NC(=O)C3CC3)n2)cc1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)35-20-9-7-17(8-10-20)19-11-21(32-22(12-19)33-24(34)18-5-6-18)23(30)31-14-16-3-1-15(13-29)2-4-16/h1-4,7-12,18H,5-6,14H2,(H2,30,31)(H,32,33,34)
InChIKeyXFMKBVMNLVGPRZ-UHFFFAOYSA-N
XLogP4.77
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide
CID 130429752
[6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate
CID 130429797
N-[6-(cyclopropanecarbonylamino)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 134268952
2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 139746208
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752
N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 46535713
2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111821545
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036755
4-[(E)-C-[4-(trifluoromethoxy)phenyl]carbonohydrazonoyl]benzonitrile
CID 118578762
N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111599505
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
N-[6-[cyclopropanecarbonyl(ethyl)amino]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-N-ethylcyclopropanecarboxamide
CID 134261177

Frequently Asked Questions

What is the IUPAC name of N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide (CID 130429789) is N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide is N#Cc1ccc(C/N=C(\N)c2cc(-c3ccc(OC(F)(F)F)cc3)cc(NC(=O)C3CC3)n2)cc1.
What is the InChIKey of N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is XFMKBVMNLVGPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c26-25(27,28)35-20-9-7-17(8-10-20)19-11-21(32-22(12-19)33-24(34)18-5-6-18)23(30)31-14-16-3-1-15(13-29)2-4-16/h1-4,7-12,18H,5-6,14H2,(H2,30,31)(H,32,33,34).
What are the key properties of N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide?
N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 479.46 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 130429789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).