(3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one

C19H18ClFN2O — CID 126661316

IUPAC(3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
SMILESC/C(=C1/CCCNC1=O)c1cc(F)cc(-c2ccc(Cl)nc2)c1C
InChIInChI=1S/C19H18ClFN2O/c1-11(15-4-3-7-22-19(15)24)16-8-14(21)9-17(12(16)2)13-5-6-18(20)23-10-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,22,24)/b15-11+
InChIKeyHADATZHUKLVXKM-RVDMUPIBSA-N
MW344.82 g/mol
LogP4.53
Rot. Bonds2

About (3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one

(3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one (PubChem CID 126661316) has the molecular formula C19H18ClFN2O and a molecular weight of 344.82 g/mol. Its IUPAC name is (3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
PubChem CID126661316
Molecular FormulaC19H18ClFN2O
Molecular Weight344.82 g/mol
Exact Mass344.11
IUPAC Name(3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
SMILESC/C(=C1/CCCNC1=O)c1cc(F)cc(-c2ccc(Cl)nc2)c1C
InChIInChI=1S/C19H18ClFN2O/c1-11(15-4-3-7-22-19(15)24)16-8-14(21)9-17(12(16)2)13-5-6-18(20)23-10-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,22,24)/b15-11+
InChIKeyHADATZHUKLVXKM-RVDMUPIBSA-N
XLogP4.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
The IUPAC name of (3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one (CID 126661316) is (3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one.
What is the SMILES notation for (3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
The canonical SMILES for (3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one is C/C(=C1/CCCNC1=O)c1cc(F)cc(-c2ccc(Cl)nc2)c1C.
What is the InChIKey of (3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
The InChIKey is HADATZHUKLVXKM-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H18ClFN2O/c1-11(15-4-3-7-22-19(15)24)16-8-14(21)9-17(12(16)2)13-5-6-18(20)23-10-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,22,24)/b15-11+.
What are the key properties of (3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
(3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one has a molecular weight of 344.82 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one is sourced from PubChem (CID 126661316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).