(3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

C21H22FN3O — CID 50984812

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cn[nH]c2-c2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O/c22-18-8-6-15(7-9-18)19-10-11-25(14-20(19)26)13-17-12-23-24-21(17)16-4-2-1-3-5-16/h1-9,12,19-20,26H,10-11,13-14H2,(H,23,24)/t19-,20+/m0/s1
InChIKeyMWAXTQQAGNMYCE-VQTJNVASSA-N
MW351.43 g/mol
LogP3.57
Rot. Bonds4

About (3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

(3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol (PubChem CID 50984812) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
PubChem CID50984812
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cn[nH]c2-c2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O/c22-18-8-6-15(7-9-18)19-10-11-25(14-20(19)26)13-17-12-23-24-21(17)16-4-2-1-3-5-16/h1-9,12,19-20,26H,10-11,13-14H2,(H,23,24)/t19-,20+/m0/s1
InChIKeyMWAXTQQAGNMYCE-VQTJNVASSA-N
XLogP3.57
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol (CID 50984812) is (3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol is O[C@@H]1CN(Cc2cn[nH]c2-c2ccccc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol?
The InChIKey is MWAXTQQAGNMYCE-VQTJNVASSA-N. The full InChI is InChI=1S/C21H22FN3O/c22-18-8-6-15(7-9-18)19-10-11-25(14-20(19)26)13-17-12-23-24-21(17)16-4-2-1-3-5-16/h1-9,12,19-20,26H,10-11,13-14H2,(H,23,24)/t19-,20+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol has a molecular weight of 351.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50984812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).