(5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one

C19H22ClFN4O2 — CID 97436662

IUPAC(5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one
SMILESO=C1CC[C@H](c2nc(C3CCOCC3)nn2Cc2c(F)cccc2Cl)CN1
InChIInChI=1S/C19H22ClFN4O2/c20-15-2-1-3-16(21)14(15)11-25-19(13-4-5-17(26)22-10-13)23-18(24-25)12-6-8-27-9-7-12/h1-3,12-13H,4-11H2,(H,22,26)/t13-/m0/s1
InChIKeyUGFICECJNZCNOR-ZDUSSCGKSA-N
MW392.86 g/mol
LogP3.01
Rot. Bonds4

About (5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one

(5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one (PubChem CID 97436662) has the molecular formula C19H22ClFN4O2 and a molecular weight of 392.86 g/mol. Its IUPAC name is (5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one
PubChem CID97436662
Molecular FormulaC19H22ClFN4O2
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name(5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one
SMILESO=C1CC[C@H](c2nc(C3CCOCC3)nn2Cc2c(F)cccc2Cl)CN1
InChIInChI=1S/C19H22ClFN4O2/c20-15-2-1-3-16(21)14(15)11-25-19(13-4-5-17(26)22-10-13)23-18(24-25)12-6-8-27-9-7-12/h1-3,12-13H,4-11H2,(H,22,26)/t13-/m0/s1
InChIKeyUGFICECJNZCNOR-ZDUSSCGKSA-N
XLogP3.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one?
The IUPAC name of (5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one (CID 97436662) is (5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one.
What is the SMILES notation for (5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one?
The canonical SMILES for (5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one is O=C1CC[C@H](c2nc(C3CCOCC3)nn2Cc2c(F)cccc2Cl)CN1.
What is the InChIKey of (5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one?
The InChIKey is UGFICECJNZCNOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22ClFN4O2/c20-15-2-1-3-16(21)14(15)11-25-19(13-4-5-17(26)22-10-13)23-18(24-25)12-6-8-27-9-7-12/h1-3,12-13H,4-11H2,(H,22,26)/t13-/m0/s1.
What are the key properties of (5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one?
(5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one has a molecular weight of 392.86 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one is sourced from PubChem (CID 97436662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).