1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

C13H19F3N4O — CID 95598303

IUPAC1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C(CCNCC(F)(F)F)N1CCC[C@H](n2cccn2)C1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)10-17-6-4-12(21)19-7-1-3-11(9-19)20-8-2-5-18-20/h2,5,8,11,17H,1,3-4,6-7,9-10H2/t11-/m0/s1
InChIKeyPXDFSNQRHDLVSO-NSHDSACASA-N
MW304.32 g/mol
LogP1.59
Rot. Bonds5

About 1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (PubChem CID 95598303) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
PubChem CID95598303
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C(CCNCC(F)(F)F)N1CCC[C@H](n2cccn2)C1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)10-17-6-4-12(21)19-7-1-3-11(9-19)20-8-2-5-18-20/h2,5,8,11,17H,1,3-4,6-7,9-10H2/t11-/m0/s1
InChIKeyPXDFSNQRHDLVSO-NSHDSACASA-N
XLogP1.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The IUPAC name of 1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (CID 95598303) is 1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for 1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is O=C(CCNCC(F)(F)F)N1CCC[C@H](n2cccn2)C1.
What is the InChIKey of 1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The InChIKey is PXDFSNQRHDLVSO-NSHDSACASA-N. The full InChI is InChI=1S/C13H19F3N4O/c14-13(15,16)10-17-6-4-12(21)19-7-1-3-11(9-19)20-8-2-5-18-20/h2,5,8,11,17H,1,3-4,6-7,9-10H2/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one has a molecular weight of 304.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 95598303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).