6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C46H46Cl2F6N6 — CID 159296869

IUPAC6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESFC(F)(F)c1ccccc1C1CCN(Cc2nc3cc(Cl)cc4c3n2CCC4)CC1.FC(F)(F)c1ccccc1C1CCN(Cc2nc3cc(Cl)cc4c3n2CCC4)CC1
InChIInChI=1S/2C23H23ClF3N3/c2*24-17-12-16-4-3-9-30-21(28-20(13-17)22(16)30)14-29-10-7-15(8-11-29)18-5-1-2-6-19(18)23(25,26)27/h2*1-2,5-6,12-13,15H,3-4,7-11,14H2
InChIKeyLAVHWOOYHNRPTG-UHFFFAOYSA-N
MW867.81 g/mol
LogP12.07
Rot. Bonds6

About 6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 159296869) has the molecular formula C46H46Cl2F6N6 and a molecular weight of 867.81 g/mol. Its IUPAC name is 6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID159296869
Molecular FormulaC46H46Cl2F6N6
Molecular Weight867.81 g/mol
Exact Mass866.31
IUPAC Name6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESFC(F)(F)c1ccccc1C1CCN(Cc2nc3cc(Cl)cc4c3n2CCC4)CC1.FC(F)(F)c1ccccc1C1CCN(Cc2nc3cc(Cl)cc4c3n2CCC4)CC1
InChIInChI=1S/2C23H23ClF3N3/c2*24-17-12-16-4-3-9-30-21(28-20(13-17)22(16)30)14-29-10-7-15(8-11-29)18-5-1-2-6-19(18)23(25,26)27/h2*1-2,5-6,12-13,15H,3-4,7-11,14H2
InChIKeyLAVHWOOYHNRPTG-UHFFFAOYSA-N
XLogP12.07
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.81
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 159296869) is 6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is FC(F)(F)c1ccccc1C1CCN(Cc2nc3cc(Cl)cc4c3n2CCC4)CC1.FC(F)(F)c1ccccc1C1CCN(Cc2nc3cc(Cl)cc4c3n2CCC4)CC1.
What is the InChIKey of 6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is LAVHWOOYHNRPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23ClF3N3/c2*24-17-12-16-4-3-9-30-21(28-20(13-17)22(16)30)14-29-10-7-15(8-11-29)18-5-1-2-6-19(18)23(25,26)27/h2*1-2,5-6,12-13,15H,3-4,7-11,14H2.
What are the key properties of 6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 867.81 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 159296869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).