2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine

C151H82F15N15O10 — CID 158193446

About 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine

2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine (PubChem CID 158193446) has the molecular formula C151H82F15N15O10 and a molecular weight of 2551.38 g/mol. Its IUPAC name is 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine.

Molecular Properties

• Compound Name: 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine
• PubChem CID: 158193446
• Molecular Formula: C151H82F15N15O10
• Molecular Weight: 2551.38 g/mol
• Exact Mass: 2549.61
• IUPAC Name: 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CN1CCN(C(=O)C(CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CC1C(F)(F)F.FC(F)(F)C1CNCCN1.O=C(C(CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1)N1CCNC(C(F)(F)F)C1.O=C(O)C(CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
• InChI: InChI=1S/C38H2.C37H4.C26H26F5N5O3.C25H24F5N5O3.C20H17F2N3O4.C5H9F3N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-35-10-11-36(14-22(35)26(29,30)31)23(38)21(15-37)17-2-6-19(7-3-17)34-25-32-12-18(13-33-25)16-4-8-20(9-5-16)39-24(27)28;26-23(27)38-19-7-3-15(4-8-19)17-11-32-24(33-12-17)34-18-5-1-16(2-6-18)20(14-36)22(37)35-10-9-31-21(13-35)25(28,29)30;21-19(22)29-16-7-3-12(4-8-16)14-9-23-20(24-10-14)25-15-5-1-13(2-6-15)17(11-26)18(27)28;6-5(7,8)4-3-9-1-2-10-4/h1-2H;1H,2H3;2-9,12-13,21-22,24,37H,10-11,14-15H2,1H3,(H,32,33,34);1-8,11-12,20-21,23,31,36H,9-10,13-14H2,(H,32,33,34);1-10,17,19,26H,11H2,(H,27,28)(H,23,24,25);4,9-10H,1-3H2
• InChIKey: GAAWNIUKASLJOX-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 319.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2551.38
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine?

The IUPAC name of 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine (CID 158193446) is 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine.

What is the SMILES notation for 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine?

The canonical SMILES for 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CN1CCN(C(=O)C(CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CC1C(F)(F)F.FC(F)(F)C1CNCCN1.O=C(C(CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1)N1CCNC(C(F)(F)F)C1.O=C(O)C(CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1.

What is the InChIKey of 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine?

The InChIKey is GAAWNIUKASLJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H2.C37H4.C26H26F5N5O3.C25H24F5N5O3.C20H17F2N3O4.C5H9F3N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-35-10-11-36(14-22(35)26(29,30)31)23(38)21(15-37)17-2-6-19(7-3-17)34-25-32-12-18(13-33-25)16-4-8-20(9-5-16)39-24(27)28;26-23(27)38-19-7-3-15(4-8-19)17-11-32-24(33-12-17)34-18-5-1-16(2-6-18)20(14-36)22(37)35-10-9-31-21(13-35)25(28,29)30;21-19(22)29-16-7-3-12(4-8-16)14-9-23-20(24-10-14)25-15-5-1-13(2-6-15)17(11-26)18(27)28;6-5(7,8)4-3-9-1-2-10-4/h1-2H;1H,2H3;2-9,12-13,21-22,24,37H,10-11,14-15H2,1H3,(H,32,33,34);1-8,11-12,20-21,23,31,36H,9-10,13-14H2,(H,32,33,34);1-10,17,19,26H,11H2,(H,27,28)(H,23,24,25);4,9-10H,1-3H2.

What are the key properties of 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine?

2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine has a molecular weight of 2551.38 g/mol, XLogP of 12.96, 24 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]propan-1-one;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxypropanoic acid;2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[3-(trifluoromethyl)piperazin-1-yl]propan-1-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;2-(trifluoromethyl)piperazine is sourced from PubChem (CID 158193446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).