1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one

C25H21ClFN5O3 — CID 166166034

IUPAC1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCNCC5=O)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C25H21ClFN5O3/c1-30-8-9-31(25(30)35)21-3-2-15(10-20(21)26)18-12-17(27)13-19(24(18)34)16-4-5-29-22(11-16)32-7-6-28-14-23(32)33/h2-5,8-13,28,34H,6-7,14H2,1H3
InChIKeyBDORDWMHFCRFSM-UHFFFAOYSA-N
MW493.93 g/mol
LogP3.34
Rot. Bonds4

About 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one

1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one (PubChem CID 166166034) has the molecular formula C25H21ClFN5O3 and a molecular weight of 493.93 g/mol. Its IUPAC name is 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one
PubChem CID166166034
Molecular FormulaC25H21ClFN5O3
Molecular Weight493.93 g/mol
Exact Mass493.13
IUPAC Name1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCNCC5=O)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C25H21ClFN5O3/c1-30-8-9-31(25(30)35)21-3-2-15(10-20(21)26)18-12-17(27)13-19(24(18)34)16-4-5-29-22(11-16)32-7-6-28-14-23(32)33/h2-5,8-13,28,34H,6-7,14H2,1H3
InChIKeyBDORDWMHFCRFSM-UHFFFAOYSA-N
XLogP3.34
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one?
The IUPAC name of 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one (CID 166166034) is 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCNCC5=O)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one?
The InChIKey is BDORDWMHFCRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3/c1-30-8-9-31(25(30)35)21-3-2-15(10-20(21)26)18-12-17(27)13-19(24(18)34)16-4-5-29-22(11-16)32-7-6-28-14-23(32)33/h2-5,8-13,28,34H,6-7,14H2,1H3.
What are the key properties of 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one?
1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one has a molecular weight of 493.93 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 166166034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).