(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol

C21H22FN3O — CID 50985534

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccn2-c2cccnc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O/c22-17-7-5-16(6-8-17)20-9-12-24(15-21(20)26)14-19-4-2-11-25(19)18-3-1-10-23-13-18/h1-8,10-11,13,20-21,26H,9,12,14-15H2/t20-,21+/m0/s1
InChIKeyYUBLHMZONXDTEJ-LEWJYISDSA-N
MW351.43 g/mol
LogP3.36
Rot. Bonds4

About (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol

(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol (PubChem CID 50985534) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol
PubChem CID50985534
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccn2-c2cccnc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O/c22-17-7-5-16(6-8-17)20-9-12-24(15-21(20)26)14-19-4-2-11-25(19)18-3-1-10-23-13-18/h1-8,10-11,13,20-21,26H,9,12,14-15H2/t20-,21+/m0/s1
InChIKeyYUBLHMZONXDTEJ-LEWJYISDSA-N
XLogP3.36
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol (CID 50985534) is (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol is O[C@@H]1CN(Cc2cccn2-c2cccnc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The InChIKey is YUBLHMZONXDTEJ-LEWJYISDSA-N. The full InChI is InChI=1S/C21H22FN3O/c22-17-7-5-16(6-8-17)20-9-12-24(15-21(20)26)14-19-4-2-11-25(19)18-3-1-10-23-13-18/h1-8,10-11,13,20-21,26H,9,12,14-15H2/t20-,21+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol has a molecular weight of 351.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50985534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).