3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid

C36H33F3N4O6 — CID 44578768

IUPAC3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H32N4O4.C2HF3O2/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41;3-2(4,5)1(6)7/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41);(H,6,7)
InChIKeyJWJZQPALMDNSNN-UHFFFAOYSA-N
MW674.68 g/mol
LogP6.69
Rot. Bonds7

About 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid

3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 44578768) has the molecular formula C36H33F3N4O6 and a molecular weight of 674.68 g/mol. Its IUPAC name is 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID44578768
Molecular FormulaC36H33F3N4O6
Molecular Weight674.68 g/mol
Exact Mass674.24
IUPAC Name3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H32N4O4.C2HF3O2/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41;3-2(4,5)1(6)7/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41);(H,6,7)
InChIKeyJWJZQPALMDNSNN-UHFFFAOYSA-N
XLogP6.69
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.68
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 44578768) is 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JWJZQPALMDNSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4.C2HF3O2/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41;3-2(4,5)1(6)7/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41);(H,6,7).
What are the key properties of 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 674.68 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44578768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).