1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one

C19H22F2N4O2 — CID 167746977

IUPAC1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESC[C@@H]1CN(C(=O)CCCn2ccnc2)CCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H22F2N4O2/c1-14-12-24(18(26)3-2-7-23-8-6-22-13-23)9-10-25(14)19(27)16-5-4-15(20)11-17(16)21/h4-6,8,11,13-14H,2-3,7,9-10,12H2,1H3/t14-/m1/s1
InChIKeyFBVVDHHNMNBUNB-CQSZACIVSA-N
MW376.41 g/mol
LogP2.31
Rot. Bonds5

About 1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one

1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one (PubChem CID 167746977) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one
PubChem CID167746977
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESC[C@@H]1CN(C(=O)CCCn2ccnc2)CCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H22F2N4O2/c1-14-12-24(18(26)3-2-7-23-8-6-22-13-23)9-10-25(14)19(27)16-5-4-15(20)11-17(16)21/h4-6,8,11,13-14H,2-3,7,9-10,12H2,1H3/t14-/m1/s1
InChIKeyFBVVDHHNMNBUNB-CQSZACIVSA-N
XLogP2.31
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one (CID 167746977) is 1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one is C[C@@H]1CN(C(=O)CCCn2ccnc2)CCN1C(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one?
The InChIKey is FBVVDHHNMNBUNB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-14-12-24(18(26)3-2-7-23-8-6-22-13-23)9-10-25(14)19(27)16-5-4-15(20)11-17(16)21/h4-6,8,11,13-14H,2-3,7,9-10,12H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one?
1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one has a molecular weight of 376.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 167746977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).