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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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).