1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one

C44H51F5N8O3 — CID 118123732

IUPAC1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
SMILESO=C1CCCCN1c1ncc(C(F)(F)F)cc1CCN1CCC(c2ccccn2)C1.O=C1CCCCN1c1ncccc1CCN1CCC(c2cccc(OC(F)F)n2)C1
InChIInChI=1S/C22H25F3N4O.C22H26F2N4O2/c23-22(24,25)18-13-16(21(27-14-18)29-10-4-2-6-20(29)30)7-11-28-12-8-17(15-28)19-5-1-3-9-26-19;23-22(24)30-19-7-3-6-18(26-19)17-10-14-27(15-17)13-9-16-5-4-11-25-21(16)28-12-2-1-8-20(28)29/h1,3,5,9,13-14,17H,2,4,6-8,10-12,15H2;3-7,11,17,22H,1-2,8-10,12-15H2
InChIKeyNZRPUOUDVSAHPD-UHFFFAOYSA-N
MW834.93 g/mol
LogP7.67
Rot. Bonds12

About 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one

1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one (PubChem CID 118123732) has the molecular formula C44H51F5N8O3 and a molecular weight of 834.93 g/mol. Its IUPAC name is 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
PubChem CID118123732
Molecular FormulaC44H51F5N8O3
Molecular Weight834.93 g/mol
Exact Mass834.40
IUPAC Name1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
SMILESO=C1CCCCN1c1ncc(C(F)(F)F)cc1CCN1CCC(c2ccccn2)C1.O=C1CCCCN1c1ncccc1CCN1CCC(c2cccc(OC(F)F)n2)C1
InChIInChI=1S/C22H25F3N4O.C22H26F2N4O2/c23-22(24,25)18-13-16(21(27-14-18)29-10-4-2-6-20(29)30)7-11-28-12-8-17(15-28)19-5-1-3-9-26-19;23-22(24)30-19-7-3-6-18(26-19)17-10-14-27(15-17)13-9-16-5-4-11-25-21(16)28-12-2-1-8-20(28)29/h1,3,5,9,13-14,17H,2,4,6-8,10-12,15H2;3-7,11,17,22H,1-2,8-10,12-15H2
InChIKeyNZRPUOUDVSAHPD-UHFFFAOYSA-N
XLogP7.67
TPSA107.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.93
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
The IUPAC name of 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one (CID 118123732) is 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
The canonical SMILES for 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one is O=C1CCCCN1c1ncc(C(F)(F)F)cc1CCN1CCC(c2ccccn2)C1.O=C1CCCCN1c1ncccc1CCN1CCC(c2cccc(OC(F)F)n2)C1.
What is the InChIKey of 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
The InChIKey is NZRPUOUDVSAHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O.C22H26F2N4O2/c23-22(24,25)18-13-16(21(27-14-18)29-10-4-2-6-20(29)30)7-11-28-12-8-17(15-28)19-5-1-3-9-26-19;23-22(24)30-19-7-3-6-18(26-19)17-10-14-27(15-17)13-9-16-5-4-11-25-21(16)28-12-2-1-8-20(28)29/h1,3,5,9,13-14,17H,2,4,6-8,10-12,15H2;3-7,11,17,22H,1-2,8-10,12-15H2.
What are the key properties of 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one has a molecular weight of 834.93 g/mol, XLogP of 7.67, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-[6-(difluoromethoxy)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one is sourced from PubChem (CID 118123732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).