(2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide

C131H111F14N27O18 — CID 158626780

IUPAC(2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide
SMILESCC(=O)c1cc(NC(C)C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C#N)c(C(F)(F)F)c3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.CC(=O)c1cc(N[C@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/2C23H18F3N5O3.C22H19F3N4O3.C21H18F3N5O3.2C21H19FN4O3/c1-12(21(28)33)29-20-10-19(13(2)32)30-22(31-20)14-3-6-16(7-4-14)34-17-8-5-15(11-27)18(9-17)23(24,25)26;1-12(21(28)33)29-20-10-19(13(2)32)30-22(31-20)14-3-5-16(6-4-14)34-17-7-8-18(23(24,25)26)15(9-17)11-27;1-12(20(26)31)27-19-11-18(13(2)30)28-21(29-19)14-3-7-16(8-4-14)32-17-9-5-15(6-10-17)22(23,24)25;1-11(19(25)31)27-17-9-16(12(2)30)28-20(29-17)13-3-6-15(7-4-13)32-18-8-5-14(10-26-18)21(22,23)24;2*1-12(20(23)28)24-19-11-18(13(2)27)25-21(26-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17/h2*3-10,12H,1-2H3,(H2,28,33)(H,29,30,31);3-12H,1-2H3,(H2,26,31)(H,27,28,29);3-11H,1-2H3,(H2,25,31)(H,27,28,29);2*3-12H,1-2H3,(H2,23,28)(H,24,25,26)/t3*12-;11-;12-;/m00001./s1
InChIKeyHYROVTKQCAMKLA-KQLSCVEISA-N
MW2617.47 g/mol
LogP24.04
Rot. Bonds42

About (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide

(2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide (PubChem CID 158626780) has the molecular formula C131H111F14N27O18 and a molecular weight of 2617.47 g/mol. Its IUPAC name is (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide
PubChem CID158626780
Molecular FormulaC131H111F14N27O18
Molecular Weight2617.47 g/mol
Exact Mass2615.84
IUPAC Name(2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide
SMILESCC(=O)c1cc(NC(C)C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C#N)c(C(F)(F)F)c3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.CC(=O)c1cc(N[C@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/2C23H18F3N5O3.C22H19F3N4O3.C21H18F3N5O3.2C21H19FN4O3/c1-12(21(28)33)29-20-10-19(13(2)32)30-22(31-20)14-3-6-16(7-4-14)34-17-8-5-15(11-27)18(9-17)23(24,25)26;1-12(21(28)33)29-20-10-19(13(2)32)30-22(31-20)14-3-5-16(6-4-14)34-17-7-8-18(23(24,25)26)15(9-17)11-27;1-12(20(26)31)27-19-11-18(13(2)30)28-21(29-19)14-3-7-16(8-4-14)32-17-9-5-15(6-10-17)22(23,24)25;1-11(19(25)31)27-17-9-16(12(2)30)28-20(29-17)13-3-6-15(7-4-13)32-18-8-5-14(10-26-18)21(22,23)24;2*1-12(20(23)28)24-19-11-18(13(2)27)25-21(26-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17/h2*3-10,12H,1-2H3,(H2,28,33)(H,29,30,31);3-12H,1-2H3,(H2,26,31)(H,27,28,29);3-11H,1-2H3,(H2,25,31)(H,27,28,29);2*3-12H,1-2H3,(H2,23,28)(H,24,25,26)/t3*12-;11-;12-;/m00001./s1
InChIKeyHYROVTKQCAMKLA-KQLSCVEISA-N
XLogP24.04
TPSA703.67 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds42
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002617.47
LogP ≤ 524.04
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

Analyze (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide (CID 158626780) is (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide is CC(=O)c1cc(NC(C)C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C#N)c(C(F)(F)F)c3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.CC(=O)c1cc(N[C@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The InChIKey is HYROVTKQCAMKLA-KQLSCVEISA-N. The full InChI is InChI=1S/2C23H18F3N5O3.C22H19F3N4O3.C21H18F3N5O3.2C21H19FN4O3/c1-12(21(28)33)29-20-10-19(13(2)32)30-22(31-20)14-3-6-16(7-4-14)34-17-8-5-15(11-27)18(9-17)23(24,25)26;1-12(21(28)33)29-20-10-19(13(2)32)30-22(31-20)14-3-5-16(6-4-14)34-17-7-8-18(23(24,25)26)15(9-17)11-27;1-12(20(26)31)27-19-11-18(13(2)30)28-21(29-19)14-3-7-16(8-4-14)32-17-9-5-15(6-10-17)22(23,24)25;1-11(19(25)31)27-17-9-16(12(2)30)28-20(29-17)13-3-6-15(7-4-13)32-18-8-5-14(10-26-18)21(22,23)24;2*1-12(20(23)28)24-19-11-18(13(2)27)25-21(26-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17/h2*3-10,12H,1-2H3,(H2,28,33)(H,29,30,31);3-12H,1-2H3,(H2,26,31)(H,27,28,29);3-11H,1-2H3,(H2,25,31)(H,27,28,29);2*3-12H,1-2H3,(H2,23,28)(H,24,25,26)/t3*12-;11-;12-;/m00001./s1.
What are the key properties of (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
(2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide has a molecular weight of 2617.47 g/mol, XLogP of 24.04, 42 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-acetyl-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2R)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 158626780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).