1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one

C24H28FN5O3 — CID 123628585

IUPAC1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one
SMILESCCc1c(O)n(C)c(=O)n1-c1ccc(C(=O)N2CCN(c3ncc(C)cc3C)CC2)c(F)c1
InChIInChI=1S/C24H28FN5O3/c1-5-20-23(32)27(4)24(33)30(20)17-6-7-18(19(25)13-17)22(31)29-10-8-28(9-11-29)21-16(3)12-15(2)14-26-21/h6-7,12-14,32H,5,8-11H2,1-4H3
InChIKeyXKANSTJNYLAOLZ-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.56
Rot. Bonds4

About 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one

1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one (PubChem CID 123628585) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one
PubChem CID123628585
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one
SMILESCCc1c(O)n(C)c(=O)n1-c1ccc(C(=O)N2CCN(c3ncc(C)cc3C)CC2)c(F)c1
InChIInChI=1S/C24H28FN5O3/c1-5-20-23(32)27(4)24(33)30(20)17-6-7-18(19(25)13-17)22(31)29-10-8-28(9-11-29)21-16(3)12-15(2)14-26-21/h6-7,12-14,32H,5,8-11H2,1-4H3
InChIKeyXKANSTJNYLAOLZ-UHFFFAOYSA-N
XLogP2.56
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one (CID 123628585) is 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one is CCc1c(O)n(C)c(=O)n1-c1ccc(C(=O)N2CCN(c3ncc(C)cc3C)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one?
The InChIKey is XKANSTJNYLAOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-5-20-23(32)27(4)24(33)30(20)17-6-7-18(19(25)13-17)22(31)29-10-8-28(9-11-29)21-16(3)12-15(2)14-26-21/h6-7,12-14,32H,5,8-11H2,1-4H3.
What are the key properties of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one?
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one has a molecular weight of 453.52 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one is sourced from PubChem (CID 123628585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).