(2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol

C14H15ClF2N4O — CID 170108620

IUPAC(2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol
SMILESCn1cc([C@@H]2C[C@](O)(c3cc(F)cc(Cl)c3)C[C@H](F)N2)nn1
InChIInChI=1S/C14H15ClF2N4O/c1-21-7-12(19-20-21)11-5-14(22,6-13(17)18-11)8-2-9(15)4-10(16)3-8/h2-4,7,11,13,18,22H,5-6H2,1H3/t11-,13+,14+/m0/s1
InChIKeyLVBFADGPHSXSOZ-IACUBPJLSA-N
MW328.75 g/mol
LogP2.22
Rot. Bonds2

About (2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol

(2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol (PubChem CID 170108620) has the molecular formula C14H15ClF2N4O and a molecular weight of 328.75 g/mol. Its IUPAC name is (2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol
PubChem CID170108620
Molecular FormulaC14H15ClF2N4O
Molecular Weight328.75 g/mol
Exact Mass328.09
IUPAC Name(2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol
SMILESCn1cc([C@@H]2C[C@](O)(c3cc(F)cc(Cl)c3)C[C@H](F)N2)nn1
InChIInChI=1S/C14H15ClF2N4O/c1-21-7-12(19-20-21)11-5-14(22,6-13(17)18-11)8-2-9(15)4-10(16)3-8/h2-4,7,11,13,18,22H,5-6H2,1H3/t11-,13+,14+/m0/s1
InChIKeyLVBFADGPHSXSOZ-IACUBPJLSA-N
XLogP2.22
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The IUPAC name of (2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol (CID 170108620) is (2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol.
What is the SMILES notation for (2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The canonical SMILES for (2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol is Cn1cc([C@@H]2C[C@](O)(c3cc(F)cc(Cl)c3)C[C@H](F)N2)nn1.
What is the InChIKey of (2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The InChIKey is LVBFADGPHSXSOZ-IACUBPJLSA-N. The full InChI is InChI=1S/C14H15ClF2N4O/c1-21-7-12(19-20-21)11-5-14(22,6-13(17)18-11)8-2-9(15)4-10(16)3-8/h2-4,7,11,13,18,22H,5-6H2,1H3/t11-,13+,14+/m0/s1.
What are the key properties of (2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol?
(2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol has a molecular weight of 328.75 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-4-(3-chloro-5-fluorophenyl)-2-fluoro-6-(1-methyltriazol-4-yl)piperidin-4-ol is sourced from PubChem (CID 170108620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).