4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide

C18H11ClF3N3OS — CID 2809227

IUPAC4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccccc1Sc1nccc(C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H11ClF3N3OS/c19-12-7-5-11(6-8-12)16(26)24-13-3-1-2-4-14(13)27-17-23-10-9-15(25-17)18(20,21)22/h1-10H,(H,24,26)
InChIKeyKEGNJJKZZSJUAU-UHFFFAOYSA-N
MW409.82 g/mol
LogP5.55
Rot. Bonds4

About 4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide

4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide (PubChem CID 2809227) has the molecular formula C18H11ClF3N3OS and a molecular weight of 409.82 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide
PubChem CID2809227
Molecular FormulaC18H11ClF3N3OS
Molecular Weight409.82 g/mol
Exact Mass409.03
IUPAC Name4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccccc1Sc1nccc(C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H11ClF3N3OS/c19-12-7-5-11(6-8-12)16(26)24-13-3-1-2-4-14(13)27-17-23-10-9-15(25-17)18(20,21)22/h1-10H,(H,24,26)
InChIKeyKEGNJJKZZSJUAU-UHFFFAOYSA-N
XLogP5.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.82
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide (CID 2809227) is 4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide is O=C(Nc1ccccc1Sc1nccc(C(F)(F)F)n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide?
The InChIKey is KEGNJJKZZSJUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3OS/c19-12-7-5-11(6-8-12)16(26)24-13-3-1-2-4-14(13)27-17-23-10-9-15(25-17)18(20,21)22/h1-10H,(H,24,26).
What are the key properties of 4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide?
4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide has a molecular weight of 409.82 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 2809227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).