(4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one

C18H25ClFN3O — CID 153338439

IUPAC(4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one
SMILESO=C1C[C@@H](NCCC2CCC(c3ncc(F)cc3Cl)CC2)CCN1
InChIInChI=1S/C18H25ClFN3O/c19-16-9-14(20)11-23-18(16)13-3-1-12(2-4-13)5-7-21-15-6-8-22-17(24)10-15/h9,11-13,15,21H,1-8,10H2,(H,22,24)/t12?,13?,15-/m0/s1
InChIKeyVBUDBTOMYLTETA-PIMMBPRGSA-N
MW353.87 g/mol
LogP3.41
Rot. Bonds5

About (4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one

(4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one (PubChem CID 153338439) has the molecular formula C18H25ClFN3O and a molecular weight of 353.87 g/mol. Its IUPAC name is (4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one
PubChem CID153338439
Molecular FormulaC18H25ClFN3O
Molecular Weight353.87 g/mol
Exact Mass353.17
IUPAC Name(4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one
SMILESO=C1C[C@@H](NCCC2CCC(c3ncc(F)cc3Cl)CC2)CCN1
InChIInChI=1S/C18H25ClFN3O/c19-16-9-14(20)11-23-18(16)13-3-1-12(2-4-13)5-7-21-15-6-8-22-17(24)10-15/h9,11-13,15,21H,1-8,10H2,(H,22,24)/t12?,13?,15-/m0/s1
InChIKeyVBUDBTOMYLTETA-PIMMBPRGSA-N
XLogP3.41
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one?
The IUPAC name of (4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one (CID 153338439) is (4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one.
What is the SMILES notation for (4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one?
The canonical SMILES for (4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one is O=C1C[C@@H](NCCC2CCC(c3ncc(F)cc3Cl)CC2)CCN1.
What is the InChIKey of (4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one?
The InChIKey is VBUDBTOMYLTETA-PIMMBPRGSA-N. The full InChI is InChI=1S/C18H25ClFN3O/c19-16-9-14(20)11-23-18(16)13-3-1-12(2-4-13)5-7-21-15-6-8-22-17(24)10-15/h9,11-13,15,21H,1-8,10H2,(H,22,24)/t12?,13?,15-/m0/s1.
What are the key properties of (4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one?
(4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one has a molecular weight of 353.87 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]piperidin-2-one is sourced from PubChem (CID 153338439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).