1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one

C27H28ClFN4O3 — CID 166166610

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one
SMILESCN1CCN(c2ccc(-c3cc(F)cc(-c4ccc(CO)c(N5CCNCC5)c4)c3O)cc2Cl)C1=O
InChIInChI=1S/C27H28ClFN4O3/c1-31-10-11-33(27(31)36)24-5-4-17(12-23(24)28)21-14-20(29)15-22(26(21)35)18-2-3-19(16-34)25(13-18)32-8-6-30-7-9-32/h2-5,12-15,30,34-35H,6-11,16H2,1H3
InChIKeyDVJZDTYUBIFXTH-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.29
Rot. Bonds5

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one (PubChem CID 166166610) has the molecular formula C27H28ClFN4O3 and a molecular weight of 511.00 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one
PubChem CID166166610
Molecular FormulaC27H28ClFN4O3
Molecular Weight511.00 g/mol
Exact Mass510.18
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one
SMILESCN1CCN(c2ccc(-c3cc(F)cc(-c4ccc(CO)c(N5CCNCC5)c4)c3O)cc2Cl)C1=O
InChIInChI=1S/C27H28ClFN4O3/c1-31-10-11-33(27(31)36)24-5-4-17(12-23(24)28)21-14-20(29)15-22(26(21)35)18-2-3-19(16-34)25(13-18)32-8-6-30-7-9-32/h2-5,12-15,30,34-35H,6-11,16H2,1H3
InChIKeyDVJZDTYUBIFXTH-UHFFFAOYSA-N
XLogP4.29
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one (CID 166166610) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one is CN1CCN(c2ccc(-c3cc(F)cc(-c4ccc(CO)c(N5CCNCC5)c4)c3O)cc2Cl)C1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one?
The InChIKey is DVJZDTYUBIFXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O3/c1-31-10-11-33(27(31)36)24-5-4-17(12-23(24)28)21-14-20(29)15-22(26(21)35)18-2-3-19(16-34)25(13-18)32-8-6-30-7-9-32/h2-5,12-15,30,34-35H,6-11,16H2,1H3.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one has a molecular weight of 511.00 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 166166610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).