1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine

C19H23F2N3 — CID 139309735

IUPAC1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine
SMILESC=C1CCN([C@H](C)C(CC2C=NC=N2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H23F2N3/c1-13-5-7-24(8-6-13)14(2)18(10-16-11-22-12-23-16)17-4-3-15(20)9-19(17)21/h3-4,9,11-12,14,16,18H,1,5-8,10H2,2H3/t14-,16?,18?/m1/s1
InChIKeyRTJVZYWGDYKIEH-MXWWQKGMSA-N
MW331.41 g/mol
LogP3.96
Rot. Bonds5

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

1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine (PubChem CID 139309735) has the molecular formula C19H23F2N3 and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine.

Molecular Properties

Compound Name1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine
PubChem CID139309735
Molecular FormulaC19H23F2N3
Molecular Weight331.41 g/mol
Exact Mass331.19
IUPAC Name1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine
SMILESC=C1CCN([C@H](C)C(CC2C=NC=N2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H23F2N3/c1-13-5-7-24(8-6-13)14(2)18(10-16-11-22-12-23-16)17-4-3-15(20)9-19(17)21/h3-4,9,11-12,14,16,18H,1,5-8,10H2,2H3/t14-,16?,18?/m1/s1
InChIKeyRTJVZYWGDYKIEH-MXWWQKGMSA-N
XLogP3.96
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine?
The IUPAC name of 1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine (CID 139309735) is 1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine.
What is the SMILES notation for 1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine?
The canonical SMILES for 1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine is C=C1CCN([C@H](C)C(CC2C=NC=N2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine?
The InChIKey is RTJVZYWGDYKIEH-MXWWQKGMSA-N. The full InChI is InChI=1S/C19H23F2N3/c1-13-5-7-24(8-6-13)14(2)18(10-16-11-22-12-23-16)17-4-3-15(20)9-19(17)21/h3-4,9,11-12,14,16,18H,1,5-8,10H2,2H3/t14-,16?,18?/m1/s1.
What are the key properties of 1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine?
1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine has a molecular weight of 331.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(2,4-difluorophenyl)-4-(4H-imidazol-4-yl)butan-2-yl]-4-methylidenepiperidine is sourced from PubChem (CID 139309735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).