1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

C28H27F3N8O3 — CID 22487513

IUPAC1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(C(F)(F)F)nc(-n4ccnc4)n3)C(C(=O)NCc3cccnc3)C2)cc1
InChIInChI=1S/C28H27F3N8O3/c1-42-21-6-4-19(5-7-21)13-25(40)37-11-12-39(22(17-37)26(41)34-16-20-3-2-8-32-15-20)24-14-23(28(29,30)31)35-27(36-24)38-10-9-33-18-38/h2-10,14-15,18,22H,11-13,16-17H2,1H3,(H,34,41)
InChIKeyDMEPQFYEGNDIBQ-UHFFFAOYSA-N
MW580.57 g/mol
LogP2.66
Rot. Bonds8

About 1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide (PubChem CID 22487513) has the molecular formula C28H27F3N8O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is 1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
PubChem CID22487513
Molecular FormulaC28H27F3N8O3
Molecular Weight580.57 g/mol
Exact Mass580.22
IUPAC Name1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(C(F)(F)F)nc(-n4ccnc4)n3)C(C(=O)NCc3cccnc3)C2)cc1
InChIInChI=1S/C28H27F3N8O3/c1-42-21-6-4-19(5-7-21)13-25(40)37-11-12-39(22(17-37)26(41)34-16-20-3-2-8-32-15-20)24-14-23(28(29,30)31)35-27(36-24)38-10-9-33-18-38/h2-10,14-15,18,22H,11-13,16-17H2,1H3,(H,34,41)
InChIKeyDMEPQFYEGNDIBQ-UHFFFAOYSA-N
XLogP2.66
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of 1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide (CID 22487513) is 1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for 1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide is COc1ccc(CC(=O)N2CCN(c3cc(C(F)(F)F)nc(-n4ccnc4)n3)C(C(=O)NCc3cccnc3)C2)cc1.
What is the InChIKey of 1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The InChIKey is DMEPQFYEGNDIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O3/c1-42-21-6-4-19(5-7-21)13-25(40)37-11-12-39(22(17-37)26(41)34-16-20-3-2-8-32-15-20)24-14-23(28(29,30)31)35-27(36-24)38-10-9-33-18-38/h2-10,14-15,18,22H,11-13,16-17H2,1H3,(H,34,41).
What are the key properties of 1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 22487513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).