N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone

C112H111F12N27O4 — CID 159671119

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone
SMILESC[C@H](Nc1nccc(-n2cc(C(=O)N3CCCCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)N3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)NCCN(C)C)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)N[C@@H]3CN4CCC3CC4)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C30H30F3N7O.C28H27F3N6O.C27H26F3N7O.C27H28F3N7O/c1-19(20-6-3-2-4-7-20)35-29-34-13-10-26(38-29)40-18-25(28(41)37-24-17-39-14-11-21(24)12-15-39)36-27(40)22-8-5-9-23(16-22)30(31,32)33;1-19(20-9-4-2-5-10-20)33-27-32-14-13-24(35-27)37-18-23(26(38)36-15-6-3-7-16-36)34-25(37)21-11-8-12-22(17-21)28(29,30)31;1-18(19-6-3-2-4-7-19)33-26-32-11-10-23(35-26)37-17-22(25(38)36-14-12-31-13-15-36)34-24(37)20-8-5-9-21(16-20)27(28,29)30;1-18(19-8-5-4-6-9-19)33-26-32-13-12-23(35-26)37-17-22(25(38)31-14-15-36(2)3)34-24(37)20-10-7-11-21(16-20)27(28,29)30/h2-10,13,16,18-19,21,24H,11-12,14-15,17H2,1H3,(H,37,41)(H,34,35,38);2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,32,33,35);2-11,16-18,31H,12-15H2,1H3,(H,32,33,35);4-13,16-18H,14-15H2,1-3H3,(H,31,38)(H,32,33,35)/t19-,24+;19-;2*18-/m0000/s1
InChIKeyMTZYJRBVFCPMEU-FUYAXEBNSA-N
MW2127.28 g/mol
LogP20.87
Rot. Bonds28

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 159671119) has the molecular formula C112H111F12N27O4 and a molecular weight of 2127.28 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone
PubChem CID159671119
Molecular FormulaC112H111F12N27O4
Molecular Weight2127.28 g/mol
Exact Mass2125.91
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone
SMILESC[C@H](Nc1nccc(-n2cc(C(=O)N3CCCCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)N3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)NCCN(C)C)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)N[C@@H]3CN4CCC3CC4)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C30H30F3N7O.C28H27F3N6O.C27H26F3N7O.C27H28F3N7O/c1-19(20-6-3-2-4-7-20)35-29-34-13-10-26(38-29)40-18-25(28(41)37-24-17-39-14-11-21(24)12-15-39)36-27(40)22-8-5-9-23(16-22)30(31,32)33;1-19(20-9-4-2-5-10-20)33-27-32-14-13-24(35-27)37-18-23(26(38)36-15-6-3-7-16-36)34-25(37)21-11-8-12-22(17-21)28(29,30)31;1-18(19-6-3-2-4-7-19)33-26-32-11-10-23(35-26)37-17-22(25(38)36-14-12-31-13-15-36)34-24(37)20-8-5-9-21(16-20)27(28,29)30;1-18(19-8-5-4-6-9-19)33-26-32-13-12-23(35-26)37-17-22(25(38)31-14-15-36(2)3)34-24(37)20-10-7-11-21(16-20)27(28,29)30/h2-10,13,16,18-19,21,24H,11-12,14-15,17H2,1H3,(H,37,41)(H,34,35,38);2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,32,33,35);2-11,16-18,31H,12-15H2,1H3,(H,32,33,35);4-13,16-18H,14-15H2,1-3H3,(H,31,38)(H,32,33,35)/t19-,24+;19-;2*18-/m0000/s1
InChIKeyMTZYJRBVFCPMEU-FUYAXEBNSA-N
XLogP20.87
TPSA339.85 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002127.28
LogP ≤ 520.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone (CID 159671119) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone is C[C@H](Nc1nccc(-n2cc(C(=O)N3CCCCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)N3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)NCCN(C)C)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)N[C@@H]3CN4CCC3CC4)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is MTZYJRBVFCPMEU-FUYAXEBNSA-N. The full InChI is InChI=1S/C30H30F3N7O.C28H27F3N6O.C27H26F3N7O.C27H28F3N7O/c1-19(20-6-3-2-4-7-20)35-29-34-13-10-26(38-29)40-18-25(28(41)37-24-17-39-14-11-21(24)12-15-39)36-27(40)22-8-5-9-23(16-22)30(31,32)33;1-19(20-9-4-2-5-10-20)33-27-32-14-13-24(35-27)37-18-23(26(38)36-15-6-3-7-16-36)34-25(37)21-11-8-12-22(17-21)28(29,30)31;1-18(19-6-3-2-4-7-19)33-26-32-11-10-23(35-26)37-17-22(25(38)36-14-12-31-13-15-36)34-24(37)20-8-5-9-21(16-20)27(28,29)30;1-18(19-8-5-4-6-9-19)33-26-32-13-12-23(35-26)37-17-22(25(38)31-14-15-36(2)3)34-24(37)20-10-7-11-21(16-20)27(28,29)30/h2-10,13,16,18-19,21,24H,11-12,14-15,17H2,1H3,(H,37,41)(H,34,35,38);2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,32,33,35);2-11,16-18,31H,12-15H2,1H3,(H,32,33,35);4-13,16-18H,14-15H2,1-3H3,(H,31,38)(H,32,33,35)/t19-,24+;19-;2*18-/m0000/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 2127.28 g/mol, XLogP of 20.87, 28 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 159671119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).