1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide
C101H122F6N20O6S — CID 158611135
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(CCC(N)=O)nc1)C(=O)N2.CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(NC(=O)c3cccs3)nc1)C(=O)N2.CNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)cc1C)C(=O)N2CC1CC1.Cc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2CC2)C1=O
InChIInChI=1S/C27H33F3N4O.C26H31F3N4O.C25H28N6O2S.C23H30N6O2/c1-19-15-23(27(28,29)30)31-16-22(19)33-18-25(34(24(33)35)17-20-9-10-20)11-13-26(14-12-25,32(2)3)21-7-5-4-6-8-21;1-18-14-22(26(27,28)29)31-15-21(18)32-17-24(33(23(32)34)16-19-8-9-19)10-12-25(30-2,13-11-24)20-6-4-3-5-7-20;1-30(2)25(18-7-4-3-5-8-18)12-10-24(11-13-25)17-31(23(33)29-24)19-15-26-22(27-16-19)28-21(32)20-9-6-14-34-20;1-28(2)23(17-6-4-3-5-7-17)12-10-22(11-13-23)16-29(21(31)27-22)18-14-25-20(26-15-18)9-8-19(24)30/h4-8,15-16,20H,9-14,17-18H2,1-3H3;3-7,14-15,19,30H,8-13,16-17H2,1-2H3;3-9,14-16H,10-13,17H2,1-2H3,(H,29,33)(H,26,27,28,32);3-7,14-15H,8-13,16H2,1-2H3,(H2,24,30)(H,27,31)
InChIKeyHWVVJNBRWFWHCI-UHFFFAOYSA-N
MW1858.28 g/mol
LogP17.60
Rot. Bonds21
About 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide
1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide (PubChem CID 158611135) has the molecular formula C101H122F6N20O6S and a molecular weight of 1858.28 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide |
|---|---|
| PubChem CID | 158611135 |
| Molecular Formula | C101H122F6N20O6S |
| Molecular Weight | 1858.28 g/mol |
| Exact Mass | 1856.95 |
| IUPAC Name | 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide |
| SMILES | CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(CCC(N)=O)nc1)C(=O)N2.CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(NC(=O)c3cccs3)nc1)C(=O)N2.CNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)cc1C)C(=O)N2CC1CC1.Cc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2CC2)C1=O |
| InChI | InChI=1S/C27H33F3N4O.C26H31F3N4O.C25H28N6O2S.C23H30N6O2/c1-19-15-23(27(28,29)30)31-16-22(19)33-18-25(34(24(33)35)17-20-9-10-20)11-13-26(14-12-25,32(2)3)21-7-5-4-6-8-21;1-18-14-22(26(27,28)29)31-15-21(18)32-17-24(33(23(32)34)16-19-8-9-19)10-12-25(30-2,13-11-24)20-6-4-3-5-7-20;1-30(2)25(18-7-4-3-5-8-18)12-10-24(11-13-25)17-31(23(33)29-24)19-15-26-22(27-16-19)28-21(32)20-9-6-14-34-20;1-28(2)23(17-6-4-3-5-7-17)12-10-22(11-13-23)16-29(21(31)27-22)18-14-25-20(26-15-18)9-8-19(24)30/h4-8,15-16,20H,9-14,17-18H2,1-3H3;3-7,14-15,19,30H,8-13,16-17H2,1-2H3;3-9,14-16H,10-13,17H2,1-2H3,(H,29,33)(H,26,27,28,32);3-7,14-15H,8-13,16H2,1-2H3,(H2,24,30)(H,27,31) |
| InChIKey | HWVVJNBRWFWHCI-UHFFFAOYSA-N |
| XLogP | 17.60 |
| TPSA | 283.06 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 134 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1858.28 |
| LogP ≤ 5 | 17.60 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide (CID 158611135) is 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(CCC(N)=O)nc1)C(=O)N2.CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(NC(=O)c3cccs3)nc1)C(=O)N2.CNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)cc1C)C(=O)N2CC1CC1.Cc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2CC2)C1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide?
The InChIKey is HWVVJNBRWFWHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O.C26H31F3N4O.C25H28N6O2S.C23H30N6O2/c1-19-15-23(27(28,29)30)31-16-22(19)33-18-25(34(24(33)35)17-20-9-10-20)11-13-26(14-12-25,32(2)3)21-7-5-4-6-8-21;1-18-14-22(26(27,28)29)31-15-21(18)32-17-24(33(23(32)34)16-19-8-9-19)10-12-25(30-2,13-11-24)20-6-4-3-5-7-20;1-30(2)25(18-7-4-3-5-8-18)12-10-24(11-13-25)17-31(23(33)29-24)19-15-26-22(27-16-19)28-21(32)20-9-6-14-34-20;1-28(2)23(17-6-4-3-5-7-17)12-10-22(11-13-23)16-29(21(31)27-22)18-14-25-20(26-15-18)9-8-19(24)30/h4-8,15-16,20H,9-14,17-18H2,1-3H3;3-7,14-15,19,30H,8-13,16-17H2,1-2H3;3-9,14-16H,10-13,17H2,1-2H3,(H,29,33)(H,26,27,28,32);3-7,14-15H,8-13,16H2,1-2H3,(H2,24,30)(H,27,31).
What are the key properties of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide?
1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide has a molecular weight of 1858.28 g/mol, XLogP of 17.60, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclopropylmethyl)-8-(methylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]propanamide;N-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 158611135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158611135 — identifiers, structure, computed properties (public domain)
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