C111H130Cl3F12N11O9 — CID 159407852
2-chloroacetyl chloride;(2R,3S)-2-[4-[(2-chloroacetyl)-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-[cyclopentyl-[2-(dimethylamino)acetyl]amino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;methane;N-methylmethanamine (PubChem CID 159407852) has the molecular formula C111H130Cl3F12N11O9 and a molecular weight of 2096.66 g/mol. Its IUPAC name is 2-chloroacetyl chloride;(2R,3S)-2-[4-[(2-chloroacetyl)-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-[cyclopentyl-[2-(dimethylamino)acetyl]amino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;methane;N-methylmethanamine.
| Compound Name | 2-chloroacetyl chloride;(2R,3S)-2-[4-[(2-chloroacetyl)-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-[cyclopentyl-[2-(dimethylamino)acetyl]amino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;methane;N-methylmethanamine |
|---|---|
| PubChem CID | 159407852 |
| Molecular Formula | C111H130Cl3F12N11O9 |
| Molecular Weight | 2096.66 g/mol |
| Exact Mass | 2093.89 |
| IUPAC Name | 2-chloroacetyl chloride;(2R,3S)-2-[4-[(2-chloroacetyl)-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-[cyclopentyl-[2-(dimethylamino)acetyl]amino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;methane;N-methylmethanamine |
| SMILES | C.C.CNC.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(N(C(=O)CN(C)C)C3CCCC3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(N(C(=O)CCl)C3CCCC3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.O=C(Cl)CCl |
| InChI | InChI=1S/C37H42F4N4O3.C35H36ClF4N3O3.C33H35F4N3O2.C2H2Cl2O.C2H7N.2CH4/c1-23-14-17-26(21-30(23)37(39,40)41)42-35(47)29-12-8-20-44(36(48)33-24(2)9-7-13-31(33)38)34(29)25-15-18-28(19-16-25)45(27-10-5-6-11-27)32(46)22-43(3)4;1-21-12-15-24(19-28(21)35(38,39)40)41-33(45)27-10-6-18-42(34(46)31-22(2)7-5-11-29(31)37)32(27)23-13-16-26(17-14-23)43(30(44)20-36)25-8-3-4-9-25;1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23;3-1-2(4)5;1-3-2;;/h7,9,13-19,21,27,29,34H,5-6,8,10-12,20,22H2,1-4H3,(H,42,47);5,7,11-17,19,25,27,32H,3-4,6,8-10,18,20H2,1-2H3,(H,41,45);5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41);1H2;3H,1-2H3;2*1H4/t29-,34?;27-,32-;26-,30-;;;;/m000..../s1 |
| InChIKey | LOEPSXPKCSSIBS-GJDKQWGPSA-N |
| XLogP | 25.89 |
| TPSA | 233.22 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 146 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2096.66 |
| LogP ≤ 5 | 25.89 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 12 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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