12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid

C23H24F3N5O2 — CID 66726970

IUPAC12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1ccc2cnc3nc[nH]c3c21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5.C2HF3O2/c1-15-7-9-25(12-16-5-3-2-4-6-16)13-18(15)26-10-8-17-11-22-21-19(20(17)26)23-14-24-21;3-2(4,5)1(6)7/h2-6,8,10-11,14-15,18H,7,9,12-13H2,1H3,(H,22,23,24);(H,6,7)/t15-,18+;/m1./s1
InChIKeyOTAMPRFSSIIADB-CFILVAQYSA-N
MW459.47 g/mol
LogP4.63
Rot. Bonds3

About 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid

12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid (PubChem CID 66726970) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid
PubChem CID66726970
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1ccc2cnc3nc[nH]c3c21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5.C2HF3O2/c1-15-7-9-25(12-16-5-3-2-4-6-16)13-18(15)26-10-8-17-11-22-21-19(20(17)26)23-14-24-21;3-2(4,5)1(6)7/h2-6,8,10-11,14-15,18H,7,9,12-13H2,1H3,(H,22,23,24);(H,6,7)/t15-,18+;/m1./s1
InChIKeyOTAMPRFSSIIADB-CFILVAQYSA-N
XLogP4.63
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid?
The IUPAC name of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid (CID 66726970) is 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid is C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1ccc2cnc3nc[nH]c3c21.O=C(O)C(F)(F)F.
What is the InChIKey of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid?
The InChIKey is OTAMPRFSSIIADB-CFILVAQYSA-N. The full InChI is InChI=1S/C21H23N5.C2HF3O2/c1-15-7-9-25(12-16-5-3-2-4-6-16)13-18(15)26-10-8-17-11-22-21-19(20(17)26)23-14-24-21;3-2(4,5)1(6)7/h2-6,8,10-11,14-15,18H,7,9,12-13H2,1H3,(H,22,23,24);(H,6,7)/t15-,18+;/m1./s1.
What are the key properties of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid?
12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66726970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).