N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide

C22H26F2N4O2 — CID 167606300

IUPACN-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(N2CCN(C(=O)CCc3cccnc3F)CC2)cc1F
InChIInChI=1S/C22H26F2N4O2/c1-3-20(29)26(2)19-8-7-17(15-18(19)23)27-11-13-28(14-12-27)21(30)9-6-16-5-4-10-25-22(16)24/h4-5,7-8,10,15H,3,6,9,11-14H2,1-2H3
InChIKeyKXZBNANQPDBWJN-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.01
Rot. Bonds6

About N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide

N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide (PubChem CID 167606300) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide
PubChem CID167606300
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC NameN-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(N2CCN(C(=O)CCc3cccnc3F)CC2)cc1F
InChIInChI=1S/C22H26F2N4O2/c1-3-20(29)26(2)19-8-7-17(15-18(19)23)27-11-13-28(14-12-27)21(30)9-6-16-5-4-10-25-22(16)24/h4-5,7-8,10,15H,3,6,9,11-14H2,1-2H3
InChIKeyKXZBNANQPDBWJN-UHFFFAOYSA-N
XLogP3.01
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide
CID 167539534
N-[4-[4-[3-(6-amino-3-pyridinyl)propanoyl]piperazin-1-yl]-2-fluorophenyl]-N-methylpropanamide
CID 167695846
N-[4-[4-[3-(2-amino-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide;N-[4-[4-[3-(2-chloro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide;N-[4-[4-[3-(2-methoxy-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide;N-methyl-N-[4-[4-[3-(2-methyl-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]propanamide
CID 167587623
3-[(2-fluorophenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 55568353
5-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662236
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
3-[2-(diethylamino)-4-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 53186164
1-[4-(2-methoxy-4-pyridinyl)piperazin-1-yl]-4-quinolin-5-ylbutan-1-one
CID 162644387
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 110696933
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 143237953
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618
2-[4-[3-(4-bromo-2-fluorophenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 60622967

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide?
The IUPAC name of N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide (CID 167606300) is N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide.
What is the SMILES notation for N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide?
The canonical SMILES for N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide is CCC(=O)N(C)c1ccc(N2CCN(C(=O)CCc3cccnc3F)CC2)cc1F.
What is the InChIKey of N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide?
The InChIKey is KXZBNANQPDBWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-3-20(29)26(2)19-8-7-17(15-18(19)23)27-11-13-28(14-12-27)21(30)9-6-16-5-4-10-25-22(16)24/h4-5,7-8,10,15H,3,6,9,11-14H2,1-2H3.
What are the key properties of N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide?
N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide has a molecular weight of 416.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[4-[3-(2-fluoro-3-pyridinyl)propanoyl]piperazin-1-yl]phenyl]-N-methylpropanamide is sourced from PubChem (CID 167606300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).