5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide

C20H20F3N5O — CID 131967018

IUPAC5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
SMILESCc1nnc2n1C1C=C(C(=O)N[C@H](C)C(F)(F)F)N(Cc3ccccc3)C1C=C2
InChIInChI=1S/C20H20F3N5O/c1-12(20(21,22)23)24-19(29)17-10-16-15(8-9-18-26-25-13(2)28(16)18)27(17)11-14-6-4-3-5-7-14/h3-10,12,15-16H,11H2,1-2H3,(H,24,29)/t12-,15?,16?/m1/s1
InChIKeyRFKVGHLUGHTAHW-UWTIGNOOSA-N
MW403.41 g/mol
LogP2.99
Rot. Bonds4

About 5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide

5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide (PubChem CID 131967018) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
PubChem CID131967018
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
SMILESCc1nnc2n1C1C=C(C(=O)N[C@H](C)C(F)(F)F)N(Cc3ccccc3)C1C=C2
InChIInChI=1S/C20H20F3N5O/c1-12(20(21,22)23)24-19(29)17-10-16-15(8-9-18-26-25-13(2)28(16)18)27(17)11-14-6-4-3-5-7-14/h3-10,12,15-16H,11H2,1-2H3,(H,24,29)/t12-,15?,16?/m1/s1
InChIKeyRFKVGHLUGHTAHW-UWTIGNOOSA-N
XLogP2.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
The IUPAC name of 5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide (CID 131967018) is 5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide.
What is the SMILES notation for 5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
The canonical SMILES for 5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide is Cc1nnc2n1C1C=C(C(=O)N[C@H](C)C(F)(F)F)N(Cc3ccccc3)C1C=C2.
What is the InChIKey of 5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
The InChIKey is RFKVGHLUGHTAHW-UWTIGNOOSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-12(20(21,22)23)24-19(29)17-10-16-15(8-9-18-26-25-13(2)28(16)18)27(17)11-14-6-4-3-5-7-14/h3-10,12,15-16H,11H2,1-2H3,(H,24,29)/t12-,15?,16?/m1/s1.
What are the key properties of 5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide is sourced from PubChem (CID 131967018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).