1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone

C19H21ClN2O — CID 58315585

IUPAC1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone
SMILESCc1cc(C(=O)Cc2ccc([C@@H]3CCCNC3)cc2)cc(Cl)n1
InChIInChI=1S/C19H21ClN2O/c1-13-9-17(11-19(20)22-13)18(23)10-14-4-6-15(7-5-14)16-3-2-8-21-12-16/h4-7,9,11,16,21H,2-3,8,10,12H2,1H3/t16-/m1/s1
InChIKeyBRFXIMJXPAEAKF-MRXNPFEDSA-N
MW328.84 g/mol
LogP3.94
Rot. Bonds4

About 1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone

1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone (PubChem CID 58315585) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone
PubChem CID58315585
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone
SMILESCc1cc(C(=O)Cc2ccc([C@@H]3CCCNC3)cc2)cc(Cl)n1
InChIInChI=1S/C19H21ClN2O/c1-13-9-17(11-19(20)22-13)18(23)10-14-4-6-15(7-5-14)16-3-2-8-21-12-16/h4-7,9,11,16,21H,2-3,8,10,12H2,1H3/t16-/m1/s1
InChIKeyBRFXIMJXPAEAKF-MRXNPFEDSA-N
XLogP3.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone?
The IUPAC name of 1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone (CID 58315585) is 1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone is Cc1cc(C(=O)Cc2ccc([C@@H]3CCCNC3)cc2)cc(Cl)n1.
What is the InChIKey of 1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone?
The InChIKey is BRFXIMJXPAEAKF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-13-9-17(11-19(20)22-13)18(23)10-14-4-6-15(7-5-14)16-3-2-8-21-12-16/h4-7,9,11,16,21H,2-3,8,10,12H2,1H3/t16-/m1/s1.
What are the key properties of 1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone?
1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone has a molecular weight of 328.84 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methyl-4-pyridinyl)-2-[4-[(3S)-piperidin-3-yl]phenyl]ethanone is sourced from PubChem (CID 58315585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).