2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine

C17H10Cl2F3N3O2S — CID 71628219

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)c1nccc(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C17H10Cl2F3N3O2S/c18-12-3-1-10(2-4-12)9-28(26,27)16-23-6-5-14(25-16)15-13(19)7-11(8-24-15)17(20,21)22/h1-8H,9H2
InChIKeyQQXRJXITYPWIKC-UHFFFAOYSA-N
MW448.25 g/mol
LogP4.84
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine

2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine (PubChem CID 71628219) has the molecular formula C17H10Cl2F3N3O2S and a molecular weight of 448.25 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine
PubChem CID71628219
Molecular FormulaC17H10Cl2F3N3O2S
Molecular Weight448.25 g/mol
Exact Mass446.98
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)c1nccc(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C17H10Cl2F3N3O2S/c18-12-3-1-10(2-4-12)9-28(26,27)16-23-6-5-14(25-16)15-13(19)7-11(8-24-15)17(20,21)22/h1-8H,9H2
InChIKeyQQXRJXITYPWIKC-UHFFFAOYSA-N
XLogP4.84
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.25
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine (CID 71628219) is 2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine is O=S(=O)(Cc1ccc(Cl)cc1)c1nccc(-c2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
The InChIKey is QQXRJXITYPWIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3O2S/c18-12-3-1-10(2-4-12)9-28(26,27)16-23-6-5-14(25-16)15-13(19)7-11(8-24-15)17(20,21)22/h1-8H,9H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine has a molecular weight of 448.25 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine is sourced from PubChem (CID 71628219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).