(1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol

C20H24FN5O — CID 28685401

IUPAC(1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol
SMILESC[C@H](O)c1cn(C2CCN(Cc3cccn3-c3ccccc3F)CC2)nn1
InChIInChI=1S/C20H24FN5O/c1-15(27)19-14-26(23-22-19)16-8-11-24(12-9-16)13-17-5-4-10-25(17)20-7-3-2-6-18(20)21/h2-7,10,14-16,27H,8-9,11-13H2,1H3/t15-/m0/s1
InChIKeyBJDMQJYTTPZUOE-HNNXBMFYSA-N
MW369.44 g/mol
LogP3.10
Rot. Bonds5

About (1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol

(1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol (PubChem CID 28685401) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is (1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol
PubChem CID28685401
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name(1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol
SMILESC[C@H](O)c1cn(C2CCN(Cc3cccn3-c3ccccc3F)CC2)nn1
InChIInChI=1S/C20H24FN5O/c1-15(27)19-14-26(23-22-19)16-8-11-24(12-9-16)13-17-5-4-10-25(17)20-7-3-2-6-18(20)21/h2-7,10,14-16,27H,8-9,11-13H2,1H3/t15-/m0/s1
InChIKeyBJDMQJYTTPZUOE-HNNXBMFYSA-N
XLogP3.10
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol?
The IUPAC name of (1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol (CID 28685401) is (1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol is C[C@H](O)c1cn(C2CCN(Cc3cccn3-c3ccccc3F)CC2)nn1.
What is the InChIKey of (1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol?
The InChIKey is BJDMQJYTTPZUOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-15(27)19-14-26(23-22-19)16-8-11-24(12-9-16)13-17-5-4-10-25(17)20-7-3-2-6-18(20)21/h2-7,10,14-16,27H,8-9,11-13H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol?
(1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol has a molecular weight of 369.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol is sourced from PubChem (CID 28685401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).