[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C15H22F3N5O — CID 95736553

IUPAC[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(CC(F)(F)F)CC1)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)9-21-6-3-12(4-7-21)14(24)22-5-1-2-13(8-22)23-11-19-10-20-23/h10-13H,1-9H2/t13-/m0/s1
InChIKeyWYCGJOJKXGKKFH-ZDUSSCGKSA-N
MW345.37 g/mol
LogP1.72
Rot. Bonds3

About [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 95736553) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID95736553
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(CC(F)(F)F)CC1)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)9-21-6-3-12(4-7-21)14(24)22-5-1-2-13(8-22)23-11-19-10-20-23/h10-13H,1-9H2/t13-/m0/s1
InChIKeyWYCGJOJKXGKKFH-ZDUSSCGKSA-N
XLogP1.72
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 95736553) is [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is O=C(C1CCN(CC(F)(F)F)CC1)N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is WYCGJOJKXGKKFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22F3N5O/c16-15(17,18)9-21-6-3-12(4-7-21)14(24)22-5-1-2-13(8-22)23-11-19-10-20-23/h10-13H,1-9H2/t13-/m0/s1.
What are the key properties of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 345.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 95736553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).