3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide

C25H23F4N3O3 — CID 166997607

IUPAC3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide
SMILESCCNC(=O)N(Cc1cc(O)ccc1F)c1cc(C(=O)NCc2c(F)cc(F)cc2F)ccc1C
InChIInChI=1S/C25H23F4N3O3/c1-3-30-25(35)32(13-16-8-18(33)6-7-20(16)27)23-9-15(5-4-14(23)2)24(34)31-12-19-21(28)10-17(26)11-22(19)29/h4-11,33H,3,12-13H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyZRWXTBJWNKGVQN-UHFFFAOYSA-N
MW489.47 g/mol
LogP4.92
Rot. Bonds7

About 3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide

3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide (PubChem CID 166997607) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide
PubChem CID166997607
Molecular FormulaC25H23F4N3O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Name3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide
SMILESCCNC(=O)N(Cc1cc(O)ccc1F)c1cc(C(=O)NCc2c(F)cc(F)cc2F)ccc1C
InChIInChI=1S/C25H23F4N3O3/c1-3-30-25(35)32(13-16-8-18(33)6-7-20(16)27)23-9-15(5-4-14(23)2)24(34)31-12-19-21(28)10-17(26)11-22(19)29/h4-11,33H,3,12-13H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyZRWXTBJWNKGVQN-UHFFFAOYSA-N
XLogP4.92
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
The IUPAC name of 3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide (CID 166997607) is 3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
The canonical SMILES for 3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide is CCNC(=O)N(Cc1cc(O)ccc1F)c1cc(C(=O)NCc2c(F)cc(F)cc2F)ccc1C.
What is the InChIKey of 3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
The InChIKey is ZRWXTBJWNKGVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-3-30-25(35)32(13-16-8-18(33)6-7-20(16)27)23-9-15(5-4-14(23)2)24(34)31-12-19-21(28)10-17(26)11-22(19)29/h4-11,33H,3,12-13H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of 3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide has a molecular weight of 489.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide is sourced from PubChem (CID 166997607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).