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

C25H17F6N5O3S — CID 25097720

IUPACN-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C25H17F6N5O3S/c1-2-22(37)36-40(38,39)17-5-3-4-14(10-17)18-11-15(8-9-32-18)23-34-19(12-21(35-23)25(29,30)31)16-6-7-20(33-13-16)24(26,27)28/h3-13H,2H2,1H3,(H,36,37)
InChIKeyBVZGOMMMPZNZIC-UHFFFAOYSA-N
MW581.50 g/mol
LogP5.52
Rot. Bonds6

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

N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide (PubChem CID 25097720) has the molecular formula C25H17F6N5O3S and a molecular weight of 581.50 g/mol. Its IUPAC name is N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide
PubChem CID25097720
Molecular FormulaC25H17F6N5O3S
Molecular Weight581.50 g/mol
Exact Mass581.10
IUPAC NameN-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C25H17F6N5O3S/c1-2-22(37)36-40(38,39)17-5-3-4-14(10-17)18-11-15(8-9-32-18)23-34-19(12-21(35-23)25(29,30)31)16-6-7-20(33-13-16)24(26,27)28/h3-13H,2H2,1H3,(H,36,37)
InChIKeyBVZGOMMMPZNZIC-UHFFFAOYSA-N
XLogP5.52
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The IUPAC name of N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide (CID 25097720) is N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)c1.
What is the InChIKey of N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The InChIKey is BVZGOMMMPZNZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5O3S/c1-2-22(37)36-40(38,39)17-5-3-4-14(10-17)18-11-15(8-9-32-18)23-34-19(12-21(35-23)25(29,30)31)16-6-7-20(33-13-16)24(26,27)28/h3-13H,2H2,1H3,(H,36,37).
What are the key properties of N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide has a molecular weight of 581.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 25097720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).