3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C18H21F3N4O4 — CID 167807946

IUPAC3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(Cc2ncc(C(=O)O)n2C)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2.C2HF3O2/c1-18-8-5-9-20(13-7-4-3-6-12(13)18)11-15-17-10-14(16(21)22)19(15)2;3-2(4,5)1(6)7/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyNTADBDPVWMGTIW-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.60
Rot. Bonds3

About 3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167807946) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167807946
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(Cc2ncc(C(=O)O)n2C)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2.C2HF3O2/c1-18-8-5-9-20(13-7-4-3-6-12(13)18)11-15-17-10-14(16(21)22)19(15)2;3-2(4,5)1(6)7/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyNTADBDPVWMGTIW-UHFFFAOYSA-N
XLogP2.60
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167807946) is 3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CN1CCCN(Cc2ncc(C(=O)O)n2C)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NTADBDPVWMGTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.C2HF3O2/c1-18-8-5-9-20(13-7-4-3-6-12(13)18)11-15-17-10-14(16(21)22)19(15)2;3-2(4,5)1(6)7/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,21,22);(H,6,7).
What are the key properties of 3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 414.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167807946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).