N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide

C26H18F6N4O3S — CID 57469052

IUPACN-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C26H18F6N4O3S/c1-2-23(37)36-40(38,39)19-5-3-4-16(12-19)20-13-17(10-11-33-20)24-34-21(14-22(35-24)26(30,31)32)15-6-8-18(9-7-15)25(27,28)29/h3-14H,2H2,1H3,(H,36,37)
InChIKeyRQMAGMBFNNNZBH-UHFFFAOYSA-N
MW580.51 g/mol
LogP6.13
Rot. Bonds6

About N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide

N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide (PubChem CID 57469052) has the molecular formula C26H18F6N4O3S and a molecular weight of 580.51 g/mol. Its IUPAC name is N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide
PubChem CID57469052
Molecular FormulaC26H18F6N4O3S
Molecular Weight580.51 g/mol
Exact Mass580.10
IUPAC NameN-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C26H18F6N4O3S/c1-2-23(37)36-40(38,39)19-5-3-4-16(12-19)20-13-17(10-11-33-20)24-34-21(14-22(35-24)26(30,31)32)15-6-8-18(9-7-15)25(27,28)29/h3-14H,2H2,1H3,(H,36,37)
InChIKeyRQMAGMBFNNNZBH-UHFFFAOYSA-N
XLogP6.13
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The IUPAC name of N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide (CID 57469052) is N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)ccn2)c1.
What is the InChIKey of N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The InChIKey is RQMAGMBFNNNZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N4O3S/c1-2-23(37)36-40(38,39)19-5-3-4-16(12-19)20-13-17(10-11-33-20)24-34-21(14-22(35-24)26(30,31)32)15-6-8-18(9-7-15)25(27,28)29/h3-14H,2H2,1H3,(H,36,37).
What are the key properties of N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide has a molecular weight of 580.51 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 57469052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).