5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine

C18H21F3N4 — CID 178010756

IUPAC5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
SMILESC=C(c1nc(N)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C18H21F3N4/c1-11(18(19,20)21)17-13-4-3-5-15(14(13)10-16(22)24-17)23-12-6-8-25(2)9-7-12/h3-5,10,12,23H,1,6-9H2,2H3,(H2,22,24)
InChIKeyOXZALMZLIPHHJI-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.90
Rot. Bonds3

About 5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine

5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine (PubChem CID 178010756) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine.

Molecular Properties

Compound Name5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
PubChem CID178010756
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
SMILESC=C(c1nc(N)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C18H21F3N4/c1-11(18(19,20)21)17-13-4-3-5-15(14(13)10-16(22)24-17)23-12-6-8-25(2)9-7-12/h3-5,10,12,23H,1,6-9H2,2H3,(H2,22,24)
InChIKeyOXZALMZLIPHHJI-UHFFFAOYSA-N
XLogP3.90
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine?
The IUPAC name of 5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine (CID 178010756) is 5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine.
What is the SMILES notation for 5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine?
The canonical SMILES for 5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine is C=C(c1nc(N)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F.
What is the InChIKey of 5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine?
The InChIKey is OXZALMZLIPHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-11(18(19,20)21)17-13-4-3-5-15(14(13)10-16(22)24-17)23-12-6-8-25(2)9-7-12/h3-5,10,12,23H,1,6-9H2,2H3,(H2,22,24).
What are the key properties of 5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine?
5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine has a molecular weight of 350.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine is sourced from PubChem (CID 178010756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).