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

C24H23ClF3N5O3 — CID 155834530

IUPAC5-[(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
SMILESO=C(Nc1ccccc1)c1nnc2n1CC1CN(Cc3cccc(Cl)c3)CC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22ClN5O.C2HF3O2/c23-18-6-4-5-15(9-18)11-27-12-16-10-20-25-26-21(28(20)14-17(16)13-27)22(29)24-19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-9,16-17H,10-14H2,(H,24,29);(H,6,7)
InChIKeyGWUBFOLMGODHAR-UHFFFAOYSA-N
MW521.93 g/mol
LogP4.12
Rot. Bonds4

About 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

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 (PubChem CID 155834530) has the molecular formula C24H23ClF3N5O3 and a molecular weight of 521.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID155834530
Molecular FormulaC24H23ClF3N5O3
Molecular Weight521.93 g/mol
Exact Mass521.14
IUPAC Name5-[(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
SMILESO=C(Nc1ccccc1)c1nnc2n1CC1CN(Cc3cccc(Cl)c3)CC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22ClN5O.C2HF3O2/c23-18-6-4-5-15(9-18)11-27-12-16-10-20-25-26-21(28(20)14-17(16)13-27)22(29)24-19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-9,16-17H,10-14H2,(H,24,29);(H,6,7)
InChIKeyGWUBFOLMGODHAR-UHFFFAOYSA-N
XLogP4.12
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.93
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673038
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-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-[(4-chlorophenyl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155848016
N-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 171695021
(3S,7R)-N-benzyl-5-(pyridin-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 171692804
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
5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670429
5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670434
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-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide
CID 131673246
N-phenyl-5-(thiophene-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670421

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccccc1)c1nnc2n1CC1CN(Cc3cccc(Cl)c3)CC1C2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GWUBFOLMGODHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O.C2HF3O2/c23-18-6-4-5-15(9-18)11-27-12-16-10-20-25-26-21(28(20)14-17(16)13-27)22(29)24-19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-9,16-17H,10-14H2,(H,24,29);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 521.93 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155834530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).