1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine

C18H22F2N4 — CID 145344172

IUPAC1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
SMILESC=C1CCN([C@H](C)[C@H](Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4/c1-13-5-7-23(8-6-13)14(2)17(10-24-12-21-11-22-24)16-4-3-15(19)9-18(16)20/h3-4,9,11-12,14,17H,1,5-8,10H2,2H3/t14-,17+/m1/s1
InChIKeyPSQLFRAMDVKEDN-PBHICJAKSA-N
MW332.40 g/mol
LogP3.38
Rot. Bonds5

About 1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine

1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine (PubChem CID 145344172) has the molecular formula C18H22F2N4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine.

Molecular Properties

Compound Name1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
PubChem CID145344172
Molecular FormulaC18H22F2N4
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
SMILESC=C1CCN([C@H](C)[C@H](Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4/c1-13-5-7-23(8-6-13)14(2)17(10-24-12-21-11-22-24)16-4-3-15(19)9-18(16)20/h3-4,9,11-12,14,17H,1,5-8,10H2,2H3/t14-,17+/m1/s1
InChIKeyPSQLFRAMDVKEDN-PBHICJAKSA-N
XLogP3.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine?
The IUPAC name of 1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine (CID 145344172) is 1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine.
What is the SMILES notation for 1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine?
The canonical SMILES for 1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine is C=C1CCN([C@H](C)[C@H](Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine?
The InChIKey is PSQLFRAMDVKEDN-PBHICJAKSA-N. The full InChI is InChI=1S/C18H22F2N4/c1-13-5-7-23(8-6-13)14(2)17(10-24-12-21-11-22-24)16-4-3-15(19)9-18(16)20/h3-4,9,11-12,14,17H,1,5-8,10H2,2H3/t14-,17+/m1/s1.
What are the key properties of 1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine?
1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine has a molecular weight of 332.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine is sourced from PubChem (CID 145344172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).