3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one

C19H23F3N6O — CID 171102402

IUPAC3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one
SMILESO=C1NCCCCc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c21
InChIInChI=1S/C19H23F3N6O/c20-19(21,22)14-10-26-18(27-11-4-3-6-23-8-11)28-15(14)13-9-25-16-12(13)5-1-2-7-24-17(16)29/h9-11,23,25H,1-8H2,(H,24,29)(H,26,27,28)
InChIKeyZCFYPWAVPFCKFT-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.72
Rot. Bonds3

About 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one

3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one (PubChem CID 171102402) has the molecular formula C19H23F3N6O and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one.

Molecular Properties

Compound Name3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one
PubChem CID171102402
Molecular FormulaC19H23F3N6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one
SMILESO=C1NCCCCc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c21
InChIInChI=1S/C19H23F3N6O/c20-19(21,22)14-10-26-18(27-11-4-3-6-23-8-11)28-15(14)13-9-25-16-12(13)5-1-2-7-24-17(16)29/h9-11,23,25H,1-8H2,(H,24,29)(H,26,27,28)
InChIKeyZCFYPWAVPFCKFT-UHFFFAOYSA-N
XLogP2.72
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one?
The IUPAC name of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one (CID 171102402) is 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one.
What is the SMILES notation for 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one?
The canonical SMILES for 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one is O=C1NCCCCc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c21.
What is the InChIKey of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one?
The InChIKey is ZCFYPWAVPFCKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O/c20-19(21,22)14-10-26-18(27-11-4-3-6-23-8-11)28-15(14)13-9-25-16-12(13)5-1-2-7-24-17(16)29/h9-11,23,25H,1-8H2,(H,24,29)(H,26,27,28).
What are the key properties of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one?
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one has a molecular weight of 408.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one is sourced from PubChem (CID 171102402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).