5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid

C21H23F4N5O3 — CID 155827450

IUPAC5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(F)c1)c1nnc2n1CC1CN(C3CCC3)CC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN5O.C2HF3O2/c20-14-3-1-4-15(8-14)21-19(26)18-23-22-17-7-12-9-24(16-5-2-6-16)10-13(12)11-25(17)18;3-2(4,5)1(6)7/h1,3-4,8,12-13,16H,2,5-7,9-11H2,(H,21,26);(H,6,7)
InChIKeyMPRSGITZJOTFCC-UHFFFAOYSA-N
MW469.44 g/mol
LogP2.96
Rot. Bonds3

About 5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid

5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827450) has the molecular formula C21H23F4N5O3 and a molecular weight of 469.44 g/mol. Its IUPAC name is 5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827450
Molecular FormulaC21H23F4N5O3
Molecular Weight469.44 g/mol
Exact Mass469.17
IUPAC Name5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(F)c1)c1nnc2n1CC1CN(C3CCC3)CC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN5O.C2HF3O2/c20-14-3-1-4-15(8-14)21-19(26)18-23-22-17-7-12-9-24(16-5-2-6-16)10-13(12)11-25(17)18;3-2(4,5)1(6)7/h1,3-4,8,12-13,16H,2,5-7,9-11H2,(H,21,26);(H,6,7)
InChIKeyMPRSGITZJOTFCC-UHFFFAOYSA-N
XLogP2.96
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

12-N-(3-fluorophenyl)-5-N,5-N-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-5,12-dicarboxamide
CID 131673069
N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673060
N-cyclopropyl-5-[(3-fluorophenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155834653
5-[(3-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155834530
N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673055
5-cyclobutyl-N-cyclopropyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670417
5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670433
N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155844554
N-phenyl-5-(thiophene-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670421
(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823554
2,3,5,6-tetrafluoro-1-N,4-N-bis(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 3094065
(3S)-1-cyclopentyl-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364552

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid (CID 155827450) is 5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(F)c1)c1nnc2n1CC1CN(C3CCC3)CC1C2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MPRSGITZJOTFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O.C2HF3O2/c20-14-3-1-4-15(8-14)21-19(26)18-23-22-17-7-12-9-24(16-5-2-6-16)10-13(12)11-25(17)18;3-2(4,5)1(6)7/h1,3-4,8,12-13,16H,2,5-7,9-11H2,(H,21,26);(H,6,7).
What are the key properties of 5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?
5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).