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

C25H31ClFN3O — CID 23029881

IUPAC1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one
SMILESCN1C(=O)N(Cc2ccccc2)CCC1CN1CCC(Cc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C25H31ClFN3O/c1-28-23(11-14-30(25(28)31)17-20-5-3-2-4-6-20)18-29-12-9-19(10-13-29)15-21-16-22(27)7-8-24(21)26/h2-8,16,19,23H,9-15,17-18H2,1H3
InChIKeyOOJNXKMLLWWZLI-UHFFFAOYSA-N
MW443.99 g/mol
LogP5.06
Rot. Bonds6

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

1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one (PubChem CID 23029881) has the molecular formula C25H31ClFN3O and a molecular weight of 443.99 g/mol. Its IUPAC name is 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one
PubChem CID23029881
Molecular FormulaC25H31ClFN3O
Molecular Weight443.99 g/mol
Exact Mass443.21
IUPAC Name1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one
SMILESCN1C(=O)N(Cc2ccccc2)CCC1CN1CCC(Cc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C25H31ClFN3O/c1-28-23(11-14-30(25(28)31)17-20-5-3-2-4-6-20)18-29-12-9-19(10-13-29)15-21-16-22(27)7-8-24(21)26/h2-8,16,19,23H,9-15,17-18H2,1H3
InChIKeyOOJNXKMLLWWZLI-UHFFFAOYSA-N
XLogP5.06
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.99
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one?
The IUPAC name of 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one (CID 23029881) is 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-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]-3-methyl-1,3-diazinan-2-one?
The canonical SMILES for 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one is CN1C(=O)N(Cc2ccccc2)CCC1CN1CCC(Cc2cc(F)ccc2Cl)CC1.
What is the InChIKey of 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one?
The InChIKey is OOJNXKMLLWWZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O/c1-28-23(11-14-30(25(28)31)17-20-5-3-2-4-6-20)18-29-12-9-19(10-13-29)15-21-16-22(27)7-8-24(21)26/h2-8,16,19,23H,9-15,17-18H2,1H3.
What are the key properties of 1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one?
1-benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one has a molecular weight of 443.99 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 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]-3-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 23029881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).