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

C22H19F6N5O2 — CID 11627439

IUPACmethyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F6N5O2/c1-35-19(34)17-16(13-4-6-14(7-5-13)21(23,24)25)30-20(31-17)33-11-9-32(10-12-33)18-15(22(26,27)28)3-2-8-29-18/h2-8H,9-12H2,1H3,(H,30,31)
InChIKeyNBKDYHQVHPQTED-UHFFFAOYSA-N
MW499.42 g/mol
LogP4.62
Rot. Bonds4

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

methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate (PubChem CID 11627439) has the molecular formula C22H19F6N5O2 and a molecular weight of 499.42 g/mol. Its IUPAC name is methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate
PubChem CID11627439
Molecular FormulaC22H19F6N5O2
Molecular Weight499.42 g/mol
Exact Mass499.14
IUPAC Namemethyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F6N5O2/c1-35-19(34)17-16(13-4-6-14(7-5-13)21(23,24)25)30-20(31-17)33-11-9-32(10-12-33)18-15(22(26,27)28)3-2-8-29-18/h2-8H,9-12H2,1H3,(H,30,31)
InChIKeyNBKDYHQVHPQTED-UHFFFAOYSA-N
XLogP4.62
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate (CID 11627439) is methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate?
The InChIKey is NBKDYHQVHPQTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N5O2/c1-35-19(34)17-16(13-4-6-14(7-5-13)21(23,24)25)30-20(31-17)33-11-9-32(10-12-33)18-15(22(26,27)28)3-2-8-29-18/h2-8H,9-12H2,1H3,(H,30,31).
What are the key properties of methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate?
methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate has a molecular weight of 499.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 11627439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).