[(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone

C17H28F3N3O — CID 166085559

IUPAC[(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H28F3N3O/c18-17(19,20)14-5-8-22(9-6-14)12-13-3-10-23(11-4-13)16(24)15-2-1-7-21-15/h13-15,21H,1-12H2/t15-/m0/s1
InChIKeyHLGSKAFXCSGZLW-HNNXBMFYSA-N
MW347.43 g/mol
LogP2.25
Rot. Bonds3

About [(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone

[(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 166085559) has the molecular formula C17H28F3N3O and a molecular weight of 347.43 g/mol. Its IUPAC name is [(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID166085559
Molecular FormulaC17H28F3N3O
Molecular Weight347.43 g/mol
Exact Mass347.22
IUPAC Name[(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H28F3N3O/c18-17(19,20)14-5-8-22(9-6-14)12-13-3-10-23(11-4-13)16(24)15-2-1-7-21-15/h13-15,21H,1-12H2/t15-/m0/s1
InChIKeyHLGSKAFXCSGZLW-HNNXBMFYSA-N
XLogP2.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone (CID 166085559) is [(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone is O=C([C@@H]1CCCN1)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of [(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is HLGSKAFXCSGZLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28F3N3O/c18-17(19,20)14-5-8-22(9-6-14)12-13-3-10-23(11-4-13)16(24)15-2-1-7-21-15/h13-15,21H,1-12H2/t15-/m0/s1.
What are the key properties of [(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
[(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 347.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 166085559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).