1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

C28H34F4N4O4 — CID 118109747

IUPAC1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(CN1CCC(COc2ccc(-c3ccc(C(=O)N4CC(O)CC4C(N)=O)cc3F)nc2)CC1)C(F)(F)F
InChIInChI=1S/C28H34F4N4O4/c1-27(2,28(30,31)32)16-35-9-7-17(8-10-35)15-40-20-4-6-23(34-13-20)21-5-3-18(11-22(21)29)26(39)36-14-19(37)12-24(36)25(33)38/h3-6,11,13,17,19,24,37H,7-10,12,14-16H2,1-2H3,(H2,33,38)
InChIKeyAFPKPVGMMLNSED-UHFFFAOYSA-N
MW566.60 g/mol
LogP3.63
Rot. Bonds8

About 1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 118109747) has the molecular formula C28H34F4N4O4 and a molecular weight of 566.60 g/mol. Its IUPAC name is 1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID118109747
Molecular FormulaC28H34F4N4O4
Molecular Weight566.60 g/mol
Exact Mass566.25
IUPAC Name1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(CN1CCC(COc2ccc(-c3ccc(C(=O)N4CC(O)CC4C(N)=O)cc3F)nc2)CC1)C(F)(F)F
InChIInChI=1S/C28H34F4N4O4/c1-27(2,28(30,31)32)16-35-9-7-17(8-10-35)15-40-20-4-6-23(34-13-20)21-5-3-18(11-22(21)29)26(39)36-14-19(37)12-24(36)25(33)38/h3-6,11,13,17,19,24,37H,7-10,12,14-16H2,1-2H3,(H2,33,38)
InChIKeyAFPKPVGMMLNSED-UHFFFAOYSA-N
XLogP3.63
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 118109747) is 1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(CN1CCC(COc2ccc(-c3ccc(C(=O)N4CC(O)CC4C(N)=O)cc3F)nc2)CC1)C(F)(F)F.
What is the InChIKey of 1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is AFPKPVGMMLNSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N4O4/c1-27(2,28(30,31)32)16-35-9-7-17(8-10-35)15-40-20-4-6-23(34-13-20)21-5-3-18(11-22(21)29)26(39)36-14-19(37)12-24(36)25(33)38/h3-6,11,13,17,19,24,37H,7-10,12,14-16H2,1-2H3,(H2,33,38).
What are the key properties of 1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 566.60 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118109747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).