3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C30H35F3N6O — CID 70942495

IUPAC3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCCN1CCC(Oc2c(N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(C(F)(F)F)CC6)cc5)cc4c23)CC1
InChIInChI=1S/C30H35F3N6O/c1-2-38-13-9-23(10-14-38)40-27-26-24-15-21(16-36-29(24)37-25(26)17-35-28(27)34)20-5-3-19(4-6-20)18-39-11-7-22(8-12-39)30(31,32)33/h3-6,15-17,22-23H,2,7-14,18H2,1H3,(H2,34,35)(H,36,37)
InChIKeyNMZXUFOJFYOUQA-UHFFFAOYSA-N
MW552.65 g/mol
LogP6.00
Rot. Bonds6

About 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942495) has the molecular formula C30H35F3N6O and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942495
Molecular FormulaC30H35F3N6O
Molecular Weight552.65 g/mol
Exact Mass552.28
IUPAC Name3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCCN1CCC(Oc2c(N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(C(F)(F)F)CC6)cc5)cc4c23)CC1
InChIInChI=1S/C30H35F3N6O/c1-2-38-13-9-23(10-14-38)40-27-26-24-15-21(16-36-29(24)37-25(26)17-35-28(27)34)20-5-3-19(4-6-20)18-39-11-7-22(8-12-39)30(31,32)33/h3-6,15-17,22-23H,2,7-14,18H2,1H3,(H2,34,35)(H,36,37)
InChIKeyNMZXUFOJFYOUQA-UHFFFAOYSA-N
XLogP6.00
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942495) is 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is CCN1CCC(Oc2c(N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(C(F)(F)F)CC6)cc5)cc4c23)CC1.
What is the InChIKey of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is NMZXUFOJFYOUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O/c1-2-38-13-9-23(10-14-38)40-27-26-24-15-21(16-36-29(24)37-25(26)17-35-28(27)34)20-5-3-19(4-6-20)18-39-11-7-22(8-12-39)30(31,32)33/h3-6,15-17,22-23H,2,7-14,18H2,1H3,(H2,34,35)(H,36,37).
What are the key properties of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 552.65 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 70942495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).