N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide

C19H16F4N4O2S — CID 90314691

IUPACN-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nccc(NCc3ccc(F)cc3C(F)(F)F)n2)c1
InChIInChI=1S/C19H16F4N4O2S/c1-30(28,29)27-15-4-2-3-12(9-15)18-24-8-7-17(26-18)25-11-13-5-6-14(20)10-16(13)19(21,22)23/h2-10,27H,11H2,1H3,(H,24,25,26)
InChIKeyDTGYKNQWRWBVGF-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.29
Rot. Bonds6

About N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide

N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide (PubChem CID 90314691) has the molecular formula C19H16F4N4O2S and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide
PubChem CID90314691
Molecular FormulaC19H16F4N4O2S
Molecular Weight440.42 g/mol
Exact Mass440.09
IUPAC NameN-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nccc(NCc3ccc(F)cc3C(F)(F)F)n2)c1
InChIInChI=1S/C19H16F4N4O2S/c1-30(28,29)27-15-4-2-3-12(9-15)18-24-8-7-17(26-18)25-11-13-5-6-14(20)10-16(13)19(21,22)23/h2-10,27H,11H2,1H3,(H,24,25,26)
InChIKeyDTGYKNQWRWBVGF-UHFFFAOYSA-N
XLogP4.29
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Urea deriv. 19
CID 5329825
Urea deriv. 20
CID 5329826
US10450297, Example 50
CID 57584772
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
Urea isostere 15
CID 5329821
Urea deriv. 18
CID 5329824
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CID 149619121
CID 134155909
CID 134155909
Urea deriv. 17
CID 5329823
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
N-methyl-N-(2-((2-(4-(methylsulfonyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563062

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide (CID 90314691) is N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2nccc(NCc3ccc(F)cc3C(F)(F)F)n2)c1.
What is the InChIKey of N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide?
The InChIKey is DTGYKNQWRWBVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2S/c1-30(28,29)27-15-4-2-3-12(9-15)18-24-8-7-17(26-18)25-11-13-5-6-14(20)10-16(13)19(21,22)23/h2-10,27H,11H2,1H3,(H,24,25,26).
What are the key properties of N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide?
N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide has a molecular weight of 440.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 90314691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).