1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

C12H18F3N5O — CID 95750464

IUPAC1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C(CCNCC(F)(F)F)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C12H18F3N5O/c13-12(14,15)7-16-4-3-11(21)19-5-1-2-10(6-19)20-9-17-8-18-20/h8-10,16H,1-7H2/t10-/m0/s1
InChIKeyMPQWQZKHSQMDEP-JTQLQIEISA-N
MW305.30 g/mol
LogP0.98
Rot. Bonds5

About 1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (PubChem CID 95750464) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
PubChem CID95750464
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C(CCNCC(F)(F)F)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C12H18F3N5O/c13-12(14,15)7-16-4-3-11(21)19-5-1-2-10(6-19)20-9-17-8-18-20/h8-10,16H,1-7H2/t10-/m0/s1
InChIKeyMPQWQZKHSQMDEP-JTQLQIEISA-N
XLogP0.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The IUPAC name of 1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (CID 95750464) is 1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is O=C(CCNCC(F)(F)F)N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of 1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The InChIKey is MPQWQZKHSQMDEP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18F3N5O/c13-12(14,15)7-16-4-3-11(21)19-5-1-2-10(6-19)20-9-17-8-18-20/h8-10,16H,1-7H2/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one has a molecular weight of 305.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 95750464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).