[(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C16H24F2N4O — CID 124740731

IUPAC[(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCn1cnnc1[C@@H]1CCCN(C(=O)[C@H]2CCCC(F)(F)C2)C1
InChIInChI=1S/C16H24F2N4O/c1-2-21-11-19-20-14(21)13-6-4-8-22(10-13)15(23)12-5-3-7-16(17,18)9-12/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
InChIKeyUXKZLFLZBJAOKL-QWHCGFSZSA-N
MW326.39 g/mol
LogP2.83
Rot. Bonds3

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

[(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 124740731) has the molecular formula C16H24F2N4O and a molecular weight of 326.39 g/mol. Its IUPAC name is [(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID124740731
Molecular FormulaC16H24F2N4O
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Name[(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCn1cnnc1[C@@H]1CCCN(C(=O)[C@H]2CCCC(F)(F)C2)C1
InChIInChI=1S/C16H24F2N4O/c1-2-21-11-19-20-14(21)13-6-4-8-22(10-13)15(23)12-5-3-7-16(17,18)9-12/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
InChIKeyUXKZLFLZBJAOKL-QWHCGFSZSA-N
XLogP2.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 124740731) is [(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is CCn1cnnc1[C@@H]1CCCN(C(=O)[C@H]2CCCC(F)(F)C2)C1.
What is the InChIKey of [(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is UXKZLFLZBJAOKL-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H24F2N4O/c1-2-21-11-19-20-14(21)13-6-4-8-22(10-13)15(23)12-5-3-7-16(17,18)9-12/h11-13H,2-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 326.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3,3-difluorocyclohexyl]-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 124740731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).