4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C31H38FN7O — CID 123856178

IUPAC4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3N3CCC(F)(c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C31H38FN7O/c1-37-19-14-26(15-20-37)38(2)29(40)23-10-12-25(13-11-23)35-30(33)36-28-27(9-6-18-34-28)39-21-16-31(32,17-22-39)24-7-4-3-5-8-24/h3-13,18,26H,14-17,19-22H2,1-2H3,(H3,33,34,35,36)
InChIKeyZLLYETZRLNFEND-UHFFFAOYSA-N
MW543.69 g/mol
LogP4.77
Rot. Bonds6

About 4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 123856178) has the molecular formula C31H38FN7O and a molecular weight of 543.69 g/mol. Its IUPAC name is 4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID123856178
Molecular FormulaC31H38FN7O
Molecular Weight543.69 g/mol
Exact Mass543.31
IUPAC Name4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3N3CCC(F)(c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C31H38FN7O/c1-37-19-14-26(15-20-37)38(2)29(40)23-10-12-25(13-11-23)35-30(33)36-28-27(9-6-18-34-28)39-21-16-31(32,17-22-39)24-7-4-3-5-8-24/h3-13,18,26H,14-17,19-22H2,1-2H3,(H3,33,34,35,36)
InChIKeyZLLYETZRLNFEND-UHFFFAOYSA-N
XLogP4.77
TPSA90.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
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

4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123937433
4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159629440
4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 138702280
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide
CID 138702019
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
CID 138702138
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
CID 123448525
4-[[(E)-N'-[3-[1-(3-aminoazetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 144802205
2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine
CID 144801721
3-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 104743192
2-(azepan-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 84576935
N-methyl-N-(1-methylpiperidin-4-yl)-6-phenylpyridine-3-carboxamide
CID 42802995
N-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475007

Frequently Asked Questions

What is the IUPAC name of 4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 123856178) is 4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3N3CCC(F)(c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of 4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZLLYETZRLNFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O/c1-37-19-14-26(15-20-37)38(2)29(40)23-10-12-25(13-11-23)35-30(33)36-28-27(9-6-18-34-28)39-21-16-31(32,17-22-39)24-7-4-3-5-8-24/h3-13,18,26H,14-17,19-22H2,1-2H3,(H3,33,34,35,36).
What are the key properties of 4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 543.69 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 123856178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).