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

C20H21FN4O — CID 50979749

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(-n3cncn3)cc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O/c21-17-5-3-16(4-6-17)19-9-10-24(12-20(19)26)11-15-1-7-18(8-2-15)25-14-22-13-23-25/h1-8,13-14,19-20,26H,9-12H2/t19-,20+/m0/s1
InChIKeyKIGWWJAMAZSHMR-VQTJNVASSA-N
MW352.41 g/mol
LogP2.76
Rot. Bonds4

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

(3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol (PubChem CID 50979749) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol
PubChem CID50979749
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(-n3cncn3)cc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O/c21-17-5-3-16(4-6-17)19-9-10-24(12-20(19)26)11-15-1-7-18(8-2-15)25-14-22-13-23-25/h1-8,13-14,19-20,26H,9-12H2/t19-,20+/m0/s1
InChIKeyKIGWWJAMAZSHMR-VQTJNVASSA-N
XLogP2.76
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol (CID 50979749) is (3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol is O[C@@H]1CN(Cc2ccc(-n3cncn3)cc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol?
The InChIKey is KIGWWJAMAZSHMR-VQTJNVASSA-N. The full InChI is InChI=1S/C20H21FN4O/c21-17-5-3-16(4-6-17)19-9-10-24(12-20(19)26)11-15-1-7-18(8-2-15)25-14-22-13-23-25/h1-8,13-14,19-20,26H,9-12H2/t19-,20+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol has a molecular weight of 352.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 50979749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).