[1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C28H38F5N3O3 — CID 90705526

IUPAC[1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOC1COCCC1CCCC1CCC(CC(F)F)(C(=O)N2CC3CC2CN3c2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H38F5N3O3/c1-38-23-17-39-10-7-19(23)4-2-3-18-5-8-27(13-18,14-25(29)30)26(37)36-16-21-11-22(36)15-35(21)20-6-9-34-24(12-20)28(31,32)33/h6,9,12,18-19,21-23,25H,2-5,7-8,10-11,13-17H2,1H3
InChIKeyARUOYXBTSHFMFH-UHFFFAOYSA-N
MW559.62 g/mol
LogP5.55
Rot. Bonds9

About [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 90705526) has the molecular formula C28H38F5N3O3 and a molecular weight of 559.62 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID90705526
Molecular FormulaC28H38F5N3O3
Molecular Weight559.62 g/mol
Exact Mass559.28
IUPAC Name[1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOC1COCCC1CCCC1CCC(CC(F)F)(C(=O)N2CC3CC2CN3c2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H38F5N3O3/c1-38-23-17-39-10-7-19(23)4-2-3-18-5-8-27(13-18,14-25(29)30)26(37)36-16-21-11-22(36)15-35(21)20-6-9-34-24(12-20)28(31,32)33/h6,9,12,18-19,21-23,25H,2-5,7-8,10-11,13-17H2,1H3
InChIKeyARUOYXBTSHFMFH-UHFFFAOYSA-N
XLogP5.55
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 90705526) is [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is COC1COCCC1CCCC1CCC(CC(F)F)(C(=O)N2CC3CC2CN3c2ccnc(C(F)(F)F)c2)C1.
What is the InChIKey of [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ARUOYXBTSHFMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F5N3O3/c1-38-23-17-39-10-7-19(23)4-2-3-18-5-8-27(13-18,14-25(29)30)26(37)36-16-21-11-22(36)15-35(21)20-6-9-34-24(12-20)28(31,32)33/h6,9,12,18-19,21-23,25H,2-5,7-8,10-11,13-17H2,1H3.
What are the key properties of [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 559.62 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 90705526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).