(2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone

C19H22FN3O — CID 164560890

IUPAC(2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3cccnc3F)[C@@H](C)C2)cc1
InChIInChI=1S/C19H22FN3O/c1-14-5-7-16(8-6-14)13-22-10-11-23(15(2)12-22)19(24)17-4-3-9-21-18(17)20/h3-9,15H,10-13H2,1-2H3/t15-/m0/s1
InChIKeyFYASVKFMSRGKHF-HNNXBMFYSA-N
MW327.40 g/mol
LogP2.88
Rot. Bonds3

About (2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone

(2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 164560890) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is (2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID164560890
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3cccnc3F)[C@@H](C)C2)cc1
InChIInChI=1S/C19H22FN3O/c1-14-5-7-16(8-6-14)13-22-10-11-23(15(2)12-22)19(24)17-4-3-9-21-18(17)20/h3-9,15H,10-13H2,1-2H3/t15-/m0/s1
InChIKeyFYASVKFMSRGKHF-HNNXBMFYSA-N
XLogP2.88
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-3-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 107362731
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
[(2R)-2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 59161395
(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid
CID 67526097
2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 100650537
N-[3-chloro-4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57411636
(2-fluoro-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 107358377
(2-fluoro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 107358404
ethyl (6R)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139497
[4-(dimethylamino)-2-pyridinyl]-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 100653469
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2-phenoxy-3-pyridinyl)methanone
CID 23903349

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone (CID 164560890) is (2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccc(CN2CCN(C(=O)c3cccnc3F)[C@@H](C)C2)cc1.
What is the InChIKey of (2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is FYASVKFMSRGKHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-14-5-7-16(8-6-14)13-22-10-11-23(15(2)12-22)19(24)17-4-3-9-21-18(17)20/h3-9,15H,10-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
(2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 327.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 164560890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).