3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one

C33H45FN4O3 — CID 59590645

IUPAC3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one
SMILESCc1cc(F)nc(C)c1C(=O)CCCC(C)N1CCC(N2C(=O)N(CC3CCOCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C33H45FN4O3/c1-23-20-31(34)35-25(3)32(23)30(39)11-7-8-24(2)36-16-12-28(13-17-36)38-29(27-9-5-4-6-10-27)22-37(33(38)40)21-26-14-18-41-19-15-26/h4-6,9-10,20,24,26,28-29H,7-8,11-19,21-22H2,1-3H3
InChIKeyXPUJVYKVKCADAJ-UHFFFAOYSA-N
MW564.75 g/mol
LogP5.95
Rot. Bonds10

About 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one

3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one (PubChem CID 59590645) has the molecular formula C33H45FN4O3 and a molecular weight of 564.75 g/mol. Its IUPAC name is 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one.

Molecular Properties

Compound Name3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one
PubChem CID59590645
Molecular FormulaC33H45FN4O3
Molecular Weight564.75 g/mol
Exact Mass564.35
IUPAC Name3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one
SMILESCc1cc(F)nc(C)c1C(=O)CCCC(C)N1CCC(N2C(=O)N(CC3CCOCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C33H45FN4O3/c1-23-20-31(34)35-25(3)32(23)30(39)11-7-8-24(2)36-16-12-28(13-17-36)38-29(27-9-5-4-6-10-27)22-37(33(38)40)21-26-14-18-41-19-15-26/h4-6,9-10,20,24,26,28-29H,7-8,11-19,21-22H2,1-3H3
InChIKeyXPUJVYKVKCADAJ-UHFFFAOYSA-N
XLogP5.95
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one?
The IUPAC name of 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one (CID 59590645) is 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one.
What is the SMILES notation for 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one?
The canonical SMILES for 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one is Cc1cc(F)nc(C)c1C(=O)CCCC(C)N1CCC(N2C(=O)N(CC3CCOCC3)CC2c2ccccc2)CC1.
What is the InChIKey of 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one?
The InChIKey is XPUJVYKVKCADAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN4O3/c1-23-20-31(34)35-25(3)32(23)30(39)11-7-8-24(2)36-16-12-28(13-17-36)38-29(27-9-5-4-6-10-27)22-37(33(38)40)21-26-14-18-41-19-15-26/h4-6,9-10,20,24,26,28-29H,7-8,11-19,21-22H2,1-3H3.
What are the key properties of 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one?
3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one has a molecular weight of 564.75 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one is sourced from PubChem (CID 59590645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).