N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide

C25H25F2N5O2 — CID 154041444

IUPACN-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cncc(C2CCN(Cc3ccc(C(=NO)c4ccc(F)c(F)c4)nc3)CC2)c1
InChIInChI=1S/C25H25F2N5O2/c1-16(33)30-21-10-20(13-28-14-21)18-6-8-32(9-7-18)15-17-2-5-24(29-12-17)25(31-34)19-3-4-22(26)23(27)11-19/h2-5,10-14,18,34H,6-9,15H2,1H3,(H,30,33)
InChIKeyXQNFSXGRGMJYLA-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.32
Rot. Bonds6

About N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide

N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide (PubChem CID 154041444) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide
PubChem CID154041444
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC NameN-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cncc(C2CCN(Cc3ccc(C(=NO)c4ccc(F)c(F)c4)nc3)CC2)c1
InChIInChI=1S/C25H25F2N5O2/c1-16(33)30-21-10-20(13-28-14-21)18-6-8-32(9-7-18)15-17-2-5-24(29-12-17)25(31-34)19-3-4-22(26)23(27)11-19/h2-5,10-14,18,34H,6-9,15H2,1H3,(H,30,33)
InChIKeyXQNFSXGRGMJYLA-UHFFFAOYSA-N
XLogP4.32
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride
CID 87451494
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine
CID 173082205
5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide
CID 87251737
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
CID 44555909
(R)-N-[(3,4-difluorophenyl)-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide
CID 87186358
5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]pyridin-3-amine
CID 69218307
5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 173082330
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrimidin-5-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
CID 123693313
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine
CID 123802327
4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 25253401
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine
CID 44555859
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine
CID 87242049

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide?
The IUPAC name of N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide (CID 154041444) is N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide?
The canonical SMILES for N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide is CC(=O)Nc1cncc(C2CCN(Cc3ccc(C(=NO)c4ccc(F)c(F)c4)nc3)CC2)c1.
What is the InChIKey of N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide?
The InChIKey is XQNFSXGRGMJYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-16(33)30-21-10-20(13-28-14-21)18-6-8-32(9-7-18)15-17-2-5-24(29-12-17)25(31-34)19-3-4-22(26)23(27)11-19/h2-5,10-14,18,34H,6-9,15H2,1H3,(H,30,33).
What are the key properties of N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide?
N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide has a molecular weight of 465.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 154041444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).