4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide

C26H37F3N6O — CID 139304405

IUPAC4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESCCCCCNC(c1ccc(/N=C(\N)c2c(NC3(CC)CCNCC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C26H37F3N6O/c1-3-5-6-14-32-22(26(27,28)29)18-7-9-19(10-8-18)34-23(30)21-20(11-15-33-24(21)36)35-25(4-2)12-16-31-17-13-25/h7-11,15,22,31-32H,3-6,12-14,16-17H2,1-2H3,(H2,30,34)(H2,33,35,36)
InChIKeyXDOOXVVCCKZOLG-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.74
Rot. Bonds11

About 4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide

4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 139304405) has the molecular formula C26H37F3N6O and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID139304405
Molecular FormulaC26H37F3N6O
Molecular Weight506.62 g/mol
Exact Mass506.30
IUPAC Name4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESCCCCCNC(c1ccc(/N=C(\N)c2c(NC3(CC)CCNCC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C26H37F3N6O/c1-3-5-6-14-32-22(26(27,28)29)18-7-9-19(10-8-18)34-23(30)21-20(11-15-33-24(21)36)35-25(4-2)12-16-31-17-13-25/h7-11,15,22,31-32H,3-6,12-14,16-17H2,1-2H3,(H2,30,34)(H2,33,35,36)
InChIKeyXDOOXVVCCKZOLG-UHFFFAOYSA-N
XLogP4.74
TPSA107.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide (CID 139304405) is 4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide is CCCCCNC(c1ccc(/N=C(\N)c2c(NC3(CC)CCNCC3)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of 4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is XDOOXVVCCKZOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N6O/c1-3-5-6-14-32-22(26(27,28)29)18-7-9-19(10-8-18)34-23(30)21-20(11-15-33-24(21)36)35-25(4-2)12-16-31-17-13-25/h7-11,15,22,31-32H,3-6,12-14,16-17H2,1-2H3,(H2,30,34)(H2,33,35,36).
What are the key properties of 4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 506.62 g/mol, XLogP of 4.74, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperidin-4-yl)amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(pentylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 139304405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).