(3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol

C19H25F2N5O — CID 29218092

IUPAC(3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2cn(C3CCN(Cc4cc(F)ccc4F)CC3)nn2)C1
InChIInChI=1S/C19H25F2N5O/c20-15-1-2-19(21)14(9-15)10-24-6-3-17(4-7-24)26-12-16(22-23-26)11-25-8-5-18(27)13-25/h1-2,9,12,17-18,27H,3-8,10-11,13H2/t18-/m0/s1
InChIKeyMCQMXQUKTLVGQY-SFHVURJKSA-N
MW377.44 g/mol
LogP1.96
Rot. Bonds5

About (3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 29218092) has the molecular formula C19H25F2N5O and a molecular weight of 377.44 g/mol. Its IUPAC name is (3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID29218092
Molecular FormulaC19H25F2N5O
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name(3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2cn(C3CCN(Cc4cc(F)ccc4F)CC3)nn2)C1
InChIInChI=1S/C19H25F2N5O/c20-15-1-2-19(21)14(9-15)10-24-6-3-17(4-7-24)26-12-16(22-23-26)11-25-8-5-18(27)13-25/h1-2,9,12,17-18,27H,3-8,10-11,13H2/t18-/m0/s1
InChIKeyMCQMXQUKTLVGQY-SFHVURJKSA-N
XLogP1.96
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol (CID 29218092) is (3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol is O[C@H]1CCN(Cc2cn(C3CCN(Cc4cc(F)ccc4F)CC3)nn2)C1.
What is the InChIKey of (3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is MCQMXQUKTLVGQY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25F2N5O/c20-15-1-2-19(21)14(9-15)10-24-6-3-17(4-7-24)26-12-16(22-23-26)11-25-8-5-18(27)13-25/h1-2,9,12,17-18,27H,3-8,10-11,13H2/t18-/m0/s1.
What are the key properties of (3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 377.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 29218092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).