1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C22H16F18N2O2 — CID 101041721

IUPAC1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C22H16F18N2O2/c23-15(24,17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)40)14(44)42-6-4-11(5-7-42)13(43)41-9-10-2-1-3-12(8-10)16(25,26)27/h1-3,8,11H,4-7,9H2,(H,41,43)
InChIKeyFPIPIHFGTGEACI-UHFFFAOYSA-N
MW682.35 g/mol
LogP6.93
Rot. Bonds9

About 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 101041721) has the molecular formula C22H16F18N2O2 and a molecular weight of 682.35 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID101041721
Molecular FormulaC22H16F18N2O2
Molecular Weight682.35 g/mol
Exact Mass682.09
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C22H16F18N2O2/c23-15(24,17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)40)14(44)42-6-4-11(5-7-42)13(43)41-9-10-2-1-3-12(8-10)16(25,26)27/h1-3,8,11H,4-7,9H2,(H,41,43)
InChIKeyFPIPIHFGTGEACI-UHFFFAOYSA-N
XLogP6.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.35
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 26241503
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 42062876
1-(6-chloropyridazin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 35440215
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-[(2-methylphenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 100755461
N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]cyclopentanecarboxamide
CID 46450428
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46857751
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27515044
9-amino-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983719
1-(2,2,2-trifluoroacetyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 110344139
(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93331962
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 101041721) is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is FPIPIHFGTGEACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F18N2O2/c23-15(24,17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)40)14(44)42-6-4-11(5-7-42)13(43)41-9-10-2-1-3-12(8-10)16(25,26)27/h1-3,8,11H,4-7,9H2,(H,41,43).
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 682.35 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 101041721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).