1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide

C40H40F6N8O3 — CID 89396940

IUPAC1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccncc2)CC1.COc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccnc2)c1
InChIInChI=1S/C20H17F3N4O2.C20H23F3N4O/c1-29-16-6-2-4-13(10-16)18-14(7-8-17(27-18)20(21,22)23)11-25-19(28)26-15-5-3-9-24-12-15;1-14-6-10-27(11-7-14)19-16(2-3-17(26-19)20(21,22)23)13-25-18(28)12-15-4-8-24-9-5-15/h2-10,12H,11H2,1H3,(H2,25,26,28);2-5,8-9,14H,6-7,10-13H2,1H3,(H,25,28)
InChIKeyIRXYQSPZZYTAQK-UHFFFAOYSA-N
MW794.80 g/mol
LogP8.08
Rot. Bonds10

About 1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide

1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide (PubChem CID 89396940) has the molecular formula C40H40F6N8O3 and a molecular weight of 794.80 g/mol. Its IUPAC name is 1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide
PubChem CID89396940
Molecular FormulaC40H40F6N8O3
Molecular Weight794.80 g/mol
Exact Mass794.31
IUPAC Name1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccncc2)CC1.COc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccnc2)c1
InChIInChI=1S/C20H17F3N4O2.C20H23F3N4O/c1-29-16-6-2-4-13(10-16)18-14(7-8-17(27-18)20(21,22)23)11-25-19(28)26-15-5-3-9-24-12-15;1-14-6-10-27(11-7-14)19-16(2-3-17(26-19)20(21,22)23)13-25-18(28)12-15-4-8-24-9-5-15/h2-10,12H,11H2,1H3,(H2,25,26,28);2-5,8-9,14H,6-7,10-13H2,1H3,(H,25,28)
InChIKeyIRXYQSPZZYTAQK-UHFFFAOYSA-N
XLogP8.08
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.80
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
The IUPAC name of 1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide (CID 89396940) is 1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for 1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for 1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccncc2)CC1.COc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccnc2)c1.
What is the InChIKey of 1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
The InChIKey is IRXYQSPZZYTAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2.C20H23F3N4O/c1-29-16-6-2-4-13(10-16)18-14(7-8-17(27-18)20(21,22)23)11-25-19(28)26-15-5-3-9-24-12-15;1-14-6-10-27(11-7-14)19-16(2-3-17(26-19)20(21,22)23)13-25-18(28)12-15-4-8-24-9-5-15/h2-10,12H,11H2,1H3,(H2,25,26,28);2-5,8-9,14H,6-7,10-13H2,1H3,(H,25,28).
What are the key properties of 1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide has a molecular weight of 794.80 g/mol, XLogP of 8.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridin-3-ylurea;N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 89396940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).