3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile

C22H25F3N4 — CID 70903841

IUPAC3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)CC=C1C(F)(F)F
InChIInChI=1S/C22H25F3N4/c23-22(24,25)20-2-1-14(9-17(20)12-26)16-10-15-3-6-28-13-19(15)21(11-16)29-18-4-7-27-8-5-18/h2-3,6,9-11,14-15,18-19,27-29H,1,4-5,7-8,13H2
InChIKeyIDKSXLOUZGAHDM-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.46
Rot. Bonds3

About 3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile

3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 70903841) has the molecular formula C22H25F3N4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID70903841
Molecular FormulaC22H25F3N4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)CC=C1C(F)(F)F
InChIInChI=1S/C22H25F3N4/c23-22(24,25)20-2-1-14(9-17(20)12-26)16-10-15-3-6-28-13-19(15)21(11-16)29-18-4-7-27-8-5-18/h2-3,6,9-11,14-15,18-19,27-29H,1,4-5,7-8,13H2
InChIKeyIDKSXLOUZGAHDM-UHFFFAOYSA-N
XLogP3.46
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile (CID 70903841) is 3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)CC=C1C(F)(F)F.
What is the InChIKey of 3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is IDKSXLOUZGAHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4/c23-22(24,25)20-2-1-14(9-17(20)12-26)16-10-15-3-6-28-13-19(15)21(11-16)29-18-4-7-27-8-5-18/h2-3,6,9-11,14-15,18-19,27-29H,1,4-5,7-8,13H2.
What are the key properties of 3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 70903841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).