(5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one

C17H20ClFN4O — CID 167904731

IUPAC(5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
SMILESCCn1cc([C@@H]2NC(=O)CC[C@H]2NCc2cc(Cl)ccc2F)cn1
InChIInChI=1S/C17H20ClFN4O/c1-2-23-10-12(9-21-23)17-15(5-6-16(24)22-17)20-8-11-7-13(18)3-4-14(11)19/h3-4,7,9-10,15,17,20H,2,5-6,8H2,1H3,(H,22,24)/t15-,17+/m1/s1
InChIKeyBMWBVMVGPSQYMA-WBVHZDCISA-N
MW350.83 g/mol
LogP2.81
Rot. Bonds5

About (5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one

(5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one (PubChem CID 167904731) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is (5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
PubChem CID167904731
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name(5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
SMILESCCn1cc([C@@H]2NC(=O)CC[C@H]2NCc2cc(Cl)ccc2F)cn1
InChIInChI=1S/C17H20ClFN4O/c1-2-23-10-12(9-21-23)17-15(5-6-16(24)22-17)20-8-11-7-13(18)3-4-14(11)19/h3-4,7,9-10,15,17,20H,2,5-6,8H2,1H3,(H,22,24)/t15-,17+/m1/s1
InChIKeyBMWBVMVGPSQYMA-WBVHZDCISA-N
XLogP2.81
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one (CID 167904731) is (5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one is CCn1cc([C@@H]2NC(=O)CC[C@H]2NCc2cc(Cl)ccc2F)cn1.
What is the InChIKey of (5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
The InChIKey is BMWBVMVGPSQYMA-WBVHZDCISA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-2-23-10-12(9-21-23)17-15(5-6-16(24)22-17)20-8-11-7-13(18)3-4-14(11)19/h3-4,7,9-10,15,17,20H,2,5-6,8H2,1H3,(H,22,24)/t15-,17+/m1/s1.
What are the key properties of (5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
(5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one has a molecular weight of 350.83 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 167904731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).