2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide

C29H27F3N6O2 — CID 139887245

IUPAC2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)Nc1nc(=O)c2cnn3c2n1CC=C3c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H27F3N6O2/c30-29(31,32)22-8-4-7-21(16-22)24-11-14-37-27-23(17-33-38(24)27)26(40)35-28(37)34-25(39)18-36-12-9-20(10-13-36)15-19-5-2-1-3-6-19/h1-8,11,16-17,20H,9-10,12-15,18H2,(H,34,35,39,40)
InChIKeyFBZFJLDKAAAKBW-UHFFFAOYSA-N
MW548.57 g/mol
LogP4.41
Rot. Bonds6

About 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide

2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide (PubChem CID 139887245) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide
PubChem CID139887245
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)Nc1nc(=O)c2cnn3c2n1CC=C3c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H27F3N6O2/c30-29(31,32)22-8-4-7-21(16-22)24-11-14-37-27-23(17-33-38(24)27)26(40)35-28(37)34-25(39)18-36-12-9-20(10-13-36)15-19-5-2-1-3-6-19/h1-8,11,16-17,20H,9-10,12-15,18H2,(H,34,35,39,40)
InChIKeyFBZFJLDKAAAKBW-UHFFFAOYSA-N
XLogP4.41
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide with MolForge

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Related Compounds

7-(benzylamino)-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one
CID 21223949
7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one
CID 15702790
7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one
CID 15044082
2-[4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 142785198
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 60500965
2-(4-benzylpiperidin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 8539276
2-(4-benzylpiperidin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8904460
3-(4-benzylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109032580
2-(4-hydroxypiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 31480654
2-(4-benzylpiperidin-1-yl)-N-(1-cyclopropylethyl)acetamide
CID 78719824
4-[(4-benzylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42850871
2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)acetamide
CID 17380707

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide (CID 139887245) is 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide is O=C(CN1CCC(Cc2ccccc2)CC1)Nc1nc(=O)c2cnn3c2n1CC=C3c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide?
The InChIKey is FBZFJLDKAAAKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c30-29(31,32)22-8-4-7-21(16-22)24-11-14-37-27-23(17-33-38(24)27)26(40)35-28(37)34-25(39)18-36-12-9-20(10-13-36)15-19-5-2-1-3-6-19/h1-8,11,16-17,20H,9-10,12-15,18H2,(H,34,35,39,40).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide?
2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide has a molecular weight of 548.57 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-[5-oxo-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-7-yl]acetamide is sourced from PubChem (CID 139887245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).