3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide

C23H20F3N5O2 — CID 175154520

IUPAC3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide
SMILESO=C(NCC(F)(F)F)c1cccc(Nc2ccc(C(=O)Nc3ncccn3)cc2C2CC2)c1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)13-29-20(32)15-3-1-4-17(11-15)30-19-8-7-16(12-18(19)14-5-6-14)21(33)31-22-27-9-2-10-28-22/h1-4,7-12,14,30H,5-6,13H2,(H,29,32)(H,27,28,31,33)
InChIKeyXUFWUXFBDGYRNP-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.64
Rot. Bonds7

About 3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide

3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide (PubChem CID 175154520) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide.

Molecular Properties

Compound Name3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide
PubChem CID175154520
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide
SMILESO=C(NCC(F)(F)F)c1cccc(Nc2ccc(C(=O)Nc3ncccn3)cc2C2CC2)c1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)13-29-20(32)15-3-1-4-17(11-15)30-19-8-7-16(12-18(19)14-5-6-14)21(33)31-22-27-9-2-10-28-22/h1-4,7-12,14,30H,5-6,13H2,(H,29,32)(H,27,28,31,33)
InChIKeyXUFWUXFBDGYRNP-UHFFFAOYSA-N
XLogP4.64
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide
CID 175161103
3-cyclopropyl-N-(4,5-dihydro-1H-imidazol-2-yl)-4-[3-[2-(oxan-4-yl)ethylcarbamoyl]anilino]benzamide
CID 155586831
3-cyclopropyl-4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295630
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 30348708
N-(2-cyclopentylethyl)-3-[2-cyclopropyl-4-(pyridin-4-ylmethoxy)anilino]benzamide
CID 146295815
3-cyclopropyl-4-[3-(1-hydroxypropan-2-ylcarbamoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295658
3-cyclopropyl-4-[3-(2-cyclopropylacetyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)benzamide
CID 167684512
3-[(2-methylcyclopropanecarbonyl)amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 51318010
3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 38024268
1,1-dioxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiolane-3-carboxamide
CID 18140060
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-3-carboxamide
CID 17444241
3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 167622489

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide?
The IUPAC name of 3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide (CID 175154520) is 3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide.
What is the SMILES notation for 3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide?
The canonical SMILES for 3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide is O=C(NCC(F)(F)F)c1cccc(Nc2ccc(C(=O)Nc3ncccn3)cc2C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide?
The InChIKey is XUFWUXFBDGYRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c24-23(25,26)13-29-20(32)15-3-1-4-17(11-15)30-19-8-7-16(12-18(19)14-5-6-14)21(33)31-22-27-9-2-10-28-22/h1-4,7-12,14,30H,5-6,13H2,(H,29,32)(H,27,28,31,33).
What are the key properties of 3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide?
3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide has a molecular weight of 455.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-pyrimidin-2-yl-4-[3-(2,2,2-trifluoroethylcarbamoyl)anilino]benzamide is sourced from PubChem (CID 175154520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).