3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one

C23H27F2N3O3 — CID 170509769

IUPAC3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one
SMILESCc1cc(C2CCCNC2)oc(=O)c1C(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F2N3O3/c1-15-11-20(17-3-2-6-26-13-17)31-23(30)21(15)22(29)28-9-7-27(8-10-28)14-16-4-5-18(24)19(25)12-16/h4-5,11-12,17,26H,2-3,6-10,13-14H2,1H3
InChIKeyNZDCHSKNAUCWSO-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.65
Rot. Bonds4

About 3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one

3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one (PubChem CID 170509769) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one.

Molecular Properties

Compound Name3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one
PubChem CID170509769
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one
SMILESCc1cc(C2CCCNC2)oc(=O)c1C(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F2N3O3/c1-15-11-20(17-3-2-6-26-13-17)31-23(30)21(15)22(29)28-9-7-27(8-10-28)14-16-4-5-18(24)19(25)12-16/h4-5,11-12,17,26H,2-3,6-10,13-14H2,1H3
InChIKeyNZDCHSKNAUCWSO-UHFFFAOYSA-N
XLogP2.65
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one?
The IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one (CID 170509769) is 3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one.
What is the SMILES notation for 3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one?
The canonical SMILES for 3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one is Cc1cc(C2CCCNC2)oc(=O)c1C(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one?
The InChIKey is NZDCHSKNAUCWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-15-11-20(17-3-2-6-26-13-17)31-23(30)21(15)22(29)28-9-7-27(8-10-28)14-16-4-5-18(24)19(25)12-16/h4-5,11-12,17,26H,2-3,6-10,13-14H2,1H3.
What are the key properties of 3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one?
3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one has a molecular weight of 431.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-difluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one is sourced from PubChem (CID 170509769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).