4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid

C21H17F6N5O2 — CID 58625837

IUPAC4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F6N5O2/c22-20(23,24)13-5-3-12(4-6-13)15-16(18(33)34)30-19(29-15)32-10-8-31(9-11-32)17-14(21(25,26)27)2-1-7-28-17/h1-7H,8-11H2,(H,29,30)(H,33,34)
InChIKeyCNYQTIGIJMSBKV-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.53
Rot. Bonds4

About 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid

4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid (PubChem CID 58625837) has the molecular formula C21H17F6N5O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid
PubChem CID58625837
Molecular FormulaC21H17F6N5O2
Molecular Weight485.39 g/mol
Exact Mass485.13
IUPAC Name4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F6N5O2/c22-20(23,24)13-5-3-12(4-6-13)15-16(18(33)34)30-19(29-15)32-10-8-31(9-11-32)17-14(21(25,26)27)2-1-7-28-17/h1-7H,8-11H2,(H,29,30)(H,33,34)
InChIKeyCNYQTIGIJMSBKV-UHFFFAOYSA-N
XLogP4.53
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid (CID 58625837) is 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid?
The InChIKey is CNYQTIGIJMSBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5O2/c22-20(23,24)13-5-3-12(4-6-13)15-16(18(33)34)30-19(29-15)32-10-8-31(9-11-32)17-14(21(25,26)27)2-1-7-28-17/h1-7H,8-11H2,(H,29,30)(H,33,34).
What are the key properties of 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid?
4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid has a molecular weight of 485.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 58625837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).