4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one

C29H29F2N5O2 — CID 123607365

IUPAC4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one
SMILESCOc1cccc(N2CCN(C(=O)CCCc3[nH]c(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C29H29F2N5O2/c1-38-26-6-3-5-25(33-26)35-16-18-36(19-17-35)27(37)7-2-4-24-28(20-8-12-22(30)13-9-20)34-29(32-24)21-10-14-23(31)15-11-21/h3,5-6,8-15H,2,4,7,16-19H2,1H3,(H,32,34)
InChIKeyKITDBDUPJFIMNV-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.10
Rot. Bonds8

About 4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one

4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one (PubChem CID 123607365) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one
PubChem CID123607365
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one
SMILESCOc1cccc(N2CCN(C(=O)CCCc3[nH]c(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C29H29F2N5O2/c1-38-26-6-3-5-25(33-26)35-16-18-36(19-17-35)27(37)7-2-4-24-28(20-8-12-22(30)13-9-20)34-29(32-24)21-10-14-23(31)15-11-21/h3,5-6,8-15H,2,4,7,16-19H2,1H3,(H,32,34)
InChIKeyKITDBDUPJFIMNV-UHFFFAOYSA-N
XLogP5.10
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 123418703
1-(4-fluorophenyl)-4-(6-methoxy-2-pyridinyl)piperazine
CID 155976125
4-(6-methoxy-2-pyridinyl)piperazine-1-carboxylic acid
CID 91502477
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
2-(4-fluorophenyl)-1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
CID 55987649
3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871697
3-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[1-(3-fluorophenyl)azepan-4-yl]propan-1-one
CID 123629654
4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 123184996
N-[(4-fluorophenyl)methyl]-9-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butyl]fluorene-9-carboxamide
CID 22640125
3-[3-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 71839759
(4-amino-3,5-dichlorophenyl)-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 11589015

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one (CID 123607365) is 4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one is COc1cccc(N2CCN(C(=O)CCCc3[nH]c(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one?
The InChIKey is KITDBDUPJFIMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-38-26-6-3-5-25(33-26)35-16-18-36(19-17-35)27(37)7-2-4-24-28(20-8-12-22(30)13-9-20)34-29(32-24)21-10-14-23(31)15-11-21/h3,5-6,8-15H,2,4,7,16-19H2,1H3,(H,32,34).
What are the key properties of 4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one?
4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one has a molecular weight of 517.58 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 123607365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).