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

C16H18ClFN4O — CID 128997692

IUPAC(5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(C2NC(=O)CC[C@H]2NCc2ccc(F)cc2Cl)cn1
InChIInChI=1S/C16H18ClFN4O/c1-22-9-11(8-20-22)16-14(4-5-15(23)21-16)19-7-10-2-3-12(18)6-13(10)17/h2-3,6,8-9,14,16,19H,4-5,7H2,1H3,(H,21,23)/t14-,16?/m1/s1
InChIKeyJQLUPAYJTRWXKN-IURRXHLWSA-N
MW336.80 g/mol
LogP2.32
Rot. Bonds4

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

(5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 128997692) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is (5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID128997692
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name(5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(C2NC(=O)CC[C@H]2NCc2ccc(F)cc2Cl)cn1
InChIInChI=1S/C16H18ClFN4O/c1-22-9-11(8-20-22)16-14(4-5-15(23)21-16)19-7-10-2-3-12(18)6-13(10)17/h2-3,6,8-9,14,16,19H,4-5,7H2,1H3,(H,21,23)/t14-,16?/m1/s1
InChIKeyJQLUPAYJTRWXKN-IURRXHLWSA-N
XLogP2.32
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one (CID 128997692) is (5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one is Cn1cc(C2NC(=O)CC[C@H]2NCc2ccc(F)cc2Cl)cn1.
What is the InChIKey of (5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is JQLUPAYJTRWXKN-IURRXHLWSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-22-9-11(8-20-22)16-14(4-5-15(23)21-16)19-7-10-2-3-12(18)6-13(10)17/h2-3,6,8-9,14,16,19H,4-5,7H2,1H3,(H,21,23)/t14-,16?/m1/s1.
What are the key properties of (5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
(5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 336.80 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 128997692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).