1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one

C24H29ClFN3O — CID 23029890

IUPAC1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
SMILESO=C1NC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CCN1Cc1ccccc1
InChIInChI=1S/C24H29ClFN3O/c25-23-7-6-21(26)15-20(23)14-18-8-11-28(12-9-18)17-22-10-13-29(24(30)27-22)16-19-4-2-1-3-5-19/h1-7,15,18,22H,8-14,16-17H2,(H,27,30)
InChIKeyFUELGNAZACCQPC-UHFFFAOYSA-N
MW429.97 g/mol
LogP4.72
Rot. Bonds6

About 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one

1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one (PubChem CID 23029890) has the molecular formula C24H29ClFN3O and a molecular weight of 429.97 g/mol. Its IUPAC name is 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
PubChem CID23029890
Molecular FormulaC24H29ClFN3O
Molecular Weight429.97 g/mol
Exact Mass429.20
IUPAC Name1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
SMILESO=C1NC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CCN1Cc1ccccc1
InChIInChI=1S/C24H29ClFN3O/c25-23-7-6-21(26)15-20(23)14-18-8-11-28(12-9-18)17-22-10-13-29(24(30)27-22)16-19-4-2-1-3-5-19/h1-7,15,18,22H,8-14,16-17H2,(H,27,30)
InChIKeyFUELGNAZACCQPC-UHFFFAOYSA-N
XLogP4.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one with MolForge

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Related Compounds

1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one
CID 23030029
3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
CID 23028998
1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
CID 23029323
6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-phenyl-1H-pyrimidine-2,4-dione
CID 23028980
6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione
CID 23029472
3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029985
3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 23029295
5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one
CID 23029537
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687
1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one
CID 23029089
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
1-benzyl-3-[(2-fluorophenyl)methyl]pyrrolidine
CID 10614560

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one (CID 23029890) is 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one is O=C1NC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one?
The InChIKey is FUELGNAZACCQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O/c25-23-7-6-21(26)15-20(23)14-18-8-11-28(12-9-18)17-22-10-13-29(24(30)27-22)16-19-4-2-1-3-5-19/h1-7,15,18,22H,8-14,16-17H2,(H,27,30).
What are the key properties of 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one?
1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one has a molecular weight of 429.97 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 23029890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).