N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide

C18H28F5N3O2 — CID 170592248

IUPACN-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide
SMILESCCCC/C(=N\C1(C)CCN(C(=O)C(F)(F)C(F)(F)F)CC1)N(C=O)C(C)C
InChIInChI=1S/C18H28F5N3O2/c1-5-6-7-14(26(12-27)13(2)3)24-16(4)8-10-25(11-9-16)15(28)17(19,20)18(21,22)23/h12-13H,5-11H2,1-4H3/b24-14+
InChIKeyPOWMRZKUBMIKLD-ZVHZXABRSA-N
MW413.43 g/mol
LogP4.02
Rot. Bonds7

About N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide

N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide (PubChem CID 170592248) has the molecular formula C18H28F5N3O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide.

Molecular Properties

Compound NameN-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide
PubChem CID170592248
Molecular FormulaC18H28F5N3O2
Molecular Weight413.43 g/mol
Exact Mass413.21
IUPAC NameN-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide
SMILESCCCC/C(=N\C1(C)CCN(C(=O)C(F)(F)C(F)(F)F)CC1)N(C=O)C(C)C
InChIInChI=1S/C18H28F5N3O2/c1-5-6-7-14(26(12-27)13(2)3)24-16(4)8-10-25(11-9-16)15(28)17(19,20)18(21,22)23/h12-13H,5-11H2,1-4H3/b24-14+
InChIKeyPOWMRZKUBMIKLD-ZVHZXABRSA-N
XLogP4.02
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170411849
2-Butyl-8-(2,2-difluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592065
2-Butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
CID 170592101
2-Butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592508
N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide
CID 170592345
N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide
CID 170592380

Frequently Asked Questions

What is the IUPAC name of N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide?
The IUPAC name of N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide (CID 170592248) is N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide.
What is the SMILES notation for N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide?
The canonical SMILES for N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide is CCCC/C(=N\C1(C)CCN(C(=O)C(F)(F)C(F)(F)F)CC1)N(C=O)C(C)C.
What is the InChIKey of N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide?
The InChIKey is POWMRZKUBMIKLD-ZVHZXABRSA-N. The full InChI is InChI=1S/C18H28F5N3O2/c1-5-6-7-14(26(12-27)13(2)3)24-16(4)8-10-25(11-9-16)15(28)17(19,20)18(21,22)23/h12-13H,5-11H2,1-4H3/b24-14+.
What are the key properties of N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide?
N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide has a molecular weight of 413.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide is sourced from PubChem (CID 170592248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).