[3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone

C17H21F3N2O3 — CID 155054539

IUPAC[3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CC(O)([C@@H]2CCCCN2CCO)C1
InChIInChI=1S/C17H21F3N2O3/c18-12-5-4-11(14(19)15(12)20)16(24)22-9-17(25,10-22)13-3-1-2-6-21(13)7-8-23/h4-5,13,23,25H,1-3,6-10H2/t13-/m0/s1
InChIKeyKDUKNLRVKUKGGE-ZDUSSCGKSA-N
MW358.36 g/mol
LogP1.14
Rot. Bonds4

About [3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone

[3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 155054539) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is [3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID155054539
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name[3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CC(O)([C@@H]2CCCCN2CCO)C1
InChIInChI=1S/C17H21F3N2O3/c18-12-5-4-11(14(19)15(12)20)16(24)22-9-17(25,10-22)13-3-1-2-6-21(13)7-8-23/h4-5,13,23,25H,1-3,6-10H2/t13-/m0/s1
InChIKeyKDUKNLRVKUKGGE-ZDUSSCGKSA-N
XLogP1.14
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 155054539) is [3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CC(O)([C@@H]2CCCCN2CCO)C1.
What is the InChIKey of [3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is KDUKNLRVKUKGGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c18-12-5-4-11(14(19)15(12)20)16(24)22-9-17(25,10-22)13-3-1-2-6-21(13)7-8-23/h4-5,13,23,25H,1-3,6-10H2/t13-/m0/s1.
What are the key properties of [3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 358.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 155054539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).