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

C21H25ClF3N5O3 — CID 155848016

IUPAC5-[(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
SMILESCC(C)NC(=O)c1nnc2n1CC1CN(Cc3ccc(Cl)cc3)CC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24ClN5O.C2HF3O2/c1-12(2)21-19(26)18-23-22-17-7-14-9-24(10-15(14)11-25(17)18)8-13-3-5-16(20)6-4-13;3-2(4,5)1(6)7/h3-6,12,14-15H,7-11H2,1-2H3,(H,21,26);(H,6,7)
InChIKeyVLLCMOMTXTVIFT-UHFFFAOYSA-N
MW487.91 g/mol
LogP3.01
Rot. Bonds4

About 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

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 (PubChem CID 155848016) has the molecular formula C21H25ClF3N5O3 and a molecular weight of 487.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID155848016
Molecular FormulaC21H25ClF3N5O3
Molecular Weight487.91 g/mol
Exact Mass487.16
IUPAC Name5-[(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
SMILESCC(C)NC(=O)c1nnc2n1CC1CN(Cc3ccc(Cl)cc3)CC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24ClN5O.C2HF3O2/c1-12(2)21-19(26)18-23-22-17-7-14-9-24(10-15(14)11-25(17)18)8-13-3-5-16(20)6-4-13;3-2(4,5)1(6)7/h3-6,12,14-15H,7-11H2,1-2H3,(H,21,26);(H,6,7)
InChIKeyVLLCMOMTXTVIFT-UHFFFAOYSA-N
XLogP3.01
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

5-(furan-2-ylmethyl)-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 155843382
5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673038
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
5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670386
5-[(3-methylthiophen-2-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131672989
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
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-[(4-fluorophenyl)methyl]-12-(4-methoxyphenyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
CID 155860231
5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673091
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)c1nnc2n1CC1CN(Cc3ccc(Cl)cc3)CC1C2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VLLCMOMTXTVIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O.C2HF3O2/c1-12(2)21-19(26)18-23-22-17-7-14-9-24(10-15(14)11-25(17)18)8-13-3-5-16(20)6-4-13;3-2(4,5)1(6)7/h3-6,12,14-15H,7-11H2,1-2H3,(H,21,26);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 487.91 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155848016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).