3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide

C21H13ClF4N6O — CID 59354346

IUPAC3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H13ClF4N6O/c22-15-9-13(4-5-16(15)23)29-20-28-10-14(11-2-1-3-12(8-11)18(27)33)19(30-20)32-7-6-17(31-32)21(24,25)26/h1-10H,(H2,27,33)(H,28,29,30)
InChIKeyYGGAWWSYCMZAJP-UHFFFAOYSA-N
MW476.82 g/mol
LogP4.98
Rot. Bonds5

About 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide

3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide (PubChem CID 59354346) has the molecular formula C21H13ClF4N6O and a molecular weight of 476.82 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide
PubChem CID59354346
Molecular FormulaC21H13ClF4N6O
Molecular Weight476.82 g/mol
Exact Mass476.08
IUPAC Name3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H13ClF4N6O/c22-15-9-13(4-5-16(15)23)29-20-28-10-14(11-2-1-3-12(8-11)18(27)33)19(30-20)32-7-6-17(31-32)21(24,25)26/h1-10H,(H2,27,33)(H,28,29,30)
InChIKeyYGGAWWSYCMZAJP-UHFFFAOYSA-N
XLogP4.98
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.82
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide (CID 59354346) is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide is NC(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide?
The InChIKey is YGGAWWSYCMZAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N6O/c22-15-9-13(4-5-16(15)23)29-20-28-10-14(11-2-1-3-12(8-11)18(27)33)19(30-20)32-7-6-17(31-32)21(24,25)26/h1-10H,(H2,27,33)(H,28,29,30).
What are the key properties of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide?
3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide has a molecular weight of 476.82 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 59354346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).