N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide

C16H18F3N3O2 — CID 111485552

IUPACN-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide
SMILESN#Cc1cc(NC(=O)CCC(F)(F)F)ccc1N1CCC(O)CC1
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)6-3-15(24)21-12-1-2-14(11(9-12)10-20)22-7-4-13(23)5-8-22/h1-2,9,13,23H,3-8H2,(H,21,24)
InChIKeyXEISGUHHBNMKGU-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.80
Rot. Bonds4

About N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide

N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide (PubChem CID 111485552) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide
PubChem CID111485552
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC NameN-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide
SMILESN#Cc1cc(NC(=O)CCC(F)(F)F)ccc1N1CCC(O)CC1
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)6-3-15(24)21-12-1-2-14(11(9-12)10-20)22-7-4-13(23)5-8-22/h1-2,9,13,23H,3-8H2,(H,21,24)
InChIKeyXEISGUHHBNMKGU-UHFFFAOYSA-N
XLogP2.80
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-[(1R)-cyclopent-2-en-1-yl]acetamide
CID 95986876
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-fluoropyridine-4-carboxamide
CID 111485579
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]furan-2-carboxamide
CID 111485570
5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 111469495
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 111755812
1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228136
2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
CID 111469503
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-cyano-N-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 168521227
2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
CID 111469512
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 111469490

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide (CID 111485552) is N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide is N#Cc1cc(NC(=O)CCC(F)(F)F)ccc1N1CCC(O)CC1.
What is the InChIKey of N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide?
The InChIKey is XEISGUHHBNMKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-16(18,19)6-3-15(24)21-12-1-2-14(11(9-12)10-20)22-7-4-13(23)5-8-22/h1-2,9,13,23H,3-8H2,(H,21,24).
What are the key properties of N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide?
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide has a molecular weight of 341.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 111485552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).