4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide

C25H32F3N5O — CID 137282218

IUPAC4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C2(C(F)(F)F)CCCCN2)cc1)c1c(NC2CCCCCC2)cc[nH]c1=O
InChIInChI=1S/C25H32F3N5O/c26-25(27,28)24(14-5-6-15-31-24)17-9-11-19(12-10-17)33-22(29)21-20(13-16-30-23(21)34)32-18-7-3-1-2-4-8-18/h9-13,16,18,31H,1-8,14-15H2,(H2,29,33)(H2,30,32,34)
InChIKeyNLOBRYFEGPWXRS-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.08
Rot. Bonds5

About 4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide

4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137282218) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137282218
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC Name4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C2(C(F)(F)F)CCCCN2)cc1)c1c(NC2CCCCCC2)cc[nH]c1=O
InChIInChI=1S/C25H32F3N5O/c26-25(27,28)24(14-5-6-15-31-24)17-9-11-19(12-10-17)33-22(29)21-20(13-16-30-23(21)34)32-18-7-3-1-2-4-8-18/h9-13,16,18,31H,1-8,14-15H2,(H2,29,33)(H2,30,32,34)
InChIKeyNLOBRYFEGPWXRS-UHFFFAOYSA-N
XLogP5.08
TPSA95.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide (CID 137282218) is 4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc(C2(C(F)(F)F)CCCCN2)cc1)c1c(NC2CCCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is NLOBRYFEGPWXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O/c26-25(27,28)24(14-5-6-15-31-24)17-9-11-19(12-10-17)33-22(29)21-20(13-16-30-23(21)34)32-18-7-3-1-2-4-8-18/h9-13,16,18,31H,1-8,14-15H2,(H2,29,33)(H2,30,32,34).
What are the key properties of 4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide?
4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 475.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).