(4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol
C115H158Cl4F2N14O6 — CID 159634534
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol
SMILESCC(=O)N1CC2(CCN(C)CC2)c2ccccc21.CC(=O)NC1(c2cccc(F)c2)CCN(C)CC1.CN1CCC(O)(c2ccc(Cl)cc2)C1.CN1CCC(c2ccc(Cl)cc2)CC1.CN1CCC(c2noc3cc(F)ccc23)CC1.CN1CCC(n2ccnc2)CC1.CN1CCC[C@](O)(c2ccc(Cl)cc2)CC1.C[C@@H]1CC(c2ccc(Cl)cc2)C[C@H](C)N1C.C[C@@H]1CN(C)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C15H20N2O.C14H20ClN.C14H19FN2O.C14H21NO.C13H18ClNO.C13H15FN2O.C12H16ClN.C11H14ClNO.C9H15N3/c1-12(18)17-11-15(7-9-16(2)10-8-15)13-5-3-4-6-14(13)17;1-10-8-13(9-11(2)16(10)3)12-4-6-14(15)7-5-12;1-11(18)16-14(6-8-17(2)9-7-14)12-4-3-5-13(15)10-12;1-11-10-15(3)8-7-14(11,2)12-5-4-6-13(16)9-12;1-15-9-2-7-13(16,8-10-15)11-3-5-12(14)6-4-11;1-16-6-4-9(5-7-16)13-11-3-2-10(14)8-12(11)17-15-13;1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10;1-13-7-6-11(14,8-13)9-2-4-10(12)5-3-9;1-11-5-2-9(3-6-11)12-7-4-10-8-12/h3-6H,7-11H2,1-2H3;4-7,10-11,13H,8-9H2,1-3H3;3-5,10H,6-9H2,1-2H3,(H,16,18);4-6,9,11,16H,7-8,10H2,1-3H3;3-6,16H,2,7-10H2,1H3;2-3,8-9H,4-7H2,1H3;2-5,11H,6-9H2,1H3;2-5,14H,6-8H2,1H3;4,7-9H,2-3,5-6H2,1H3/t;10-,11+,13?;;11-,14-;13-;;;;/m...11..../s1
InChIKeyMPOJJROKQDFWLW-QZMAVWILSA-N
MW2012.43 g/mol
LogP22.03
Rot. Bonds9
About (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol
(4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol (PubChem CID 159634534) has the molecular formula C115H158Cl4F2N14O6 and a molecular weight of 2012.43 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol.
Molecular Properties
| Compound Name | (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol |
|---|---|
| PubChem CID | 159634534 |
| Molecular Formula | C115H158Cl4F2N14O6 |
| Molecular Weight | 2012.43 g/mol |
| Exact Mass | 2009.12 |
| IUPAC Name | (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol |
| SMILES | CC(=O)N1CC2(CCN(C)CC2)c2ccccc21.CC(=O)NC1(c2cccc(F)c2)CCN(C)CC1.CN1CCC(O)(c2ccc(Cl)cc2)C1.CN1CCC(c2ccc(Cl)cc2)CC1.CN1CCC(c2noc3cc(F)ccc23)CC1.CN1CCC(n2ccnc2)CC1.CN1CCC[C@](O)(c2ccc(Cl)cc2)CC1.C[C@@H]1CC(c2ccc(Cl)cc2)C[C@H](C)N1C.C[C@@H]1CN(C)CC[C@@]1(C)c1cccc(O)c1 |
| InChI | InChI=1S/C15H20N2O.C14H20ClN.C14H19FN2O.C14H21NO.C13H18ClNO.C13H15FN2O.C12H16ClN.C11H14ClNO.C9H15N3/c1-12(18)17-11-15(7-9-16(2)10-8-15)13-5-3-4-6-14(13)17;1-10-8-13(9-11(2)16(10)3)12-4-6-14(15)7-5-12;1-11(18)16-14(6-8-17(2)9-7-14)12-4-3-5-13(15)10-12;1-11-10-15(3)8-7-14(11,2)12-5-4-6-13(16)9-12;1-15-9-2-7-13(16,8-10-15)11-3-5-12(14)6-4-11;1-16-6-4-9(5-7-16)13-11-3-2-10(14)8-12(11)17-15-13;1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10;1-13-7-6-11(14,8-13)9-2-4-10(12)5-3-9;1-11-5-2-9(3-6-11)12-7-4-10-8-12/h3-6H,7-11H2,1-2H3;4-7,10-11,13H,8-9H2,1-3H3;3-5,10H,6-9H2,1-2H3,(H,16,18);4-6,9,11,16H,7-8,10H2,1-3H3;3-6,16H,2,7-10H2,1H3;2-3,8-9H,4-7H2,1H3;2-5,11H,6-9H2,1H3;2-5,14H,6-8H2,1H3;4,7-9H,2-3,5-6H2,1H3/t;10-,11+,13?;;11-,14-;13-;;;;/m...11..../s1 |
| InChIKey | MPOJJROKQDFWLW-QZMAVWILSA-N |
| XLogP | 22.03 |
| TPSA | 183.11 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2012.43 |
| LogP ≤ 5 | 22.03 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol?
The IUPAC name of (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol (CID 159634534) is (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol is CC(=O)N1CC2(CCN(C)CC2)c2ccccc21.CC(=O)NC1(c2cccc(F)c2)CCN(C)CC1.CN1CCC(O)(c2ccc(Cl)cc2)C1.CN1CCC(c2ccc(Cl)cc2)CC1.CN1CCC(c2noc3cc(F)ccc23)CC1.CN1CCC(n2ccnc2)CC1.CN1CCC[C@](O)(c2ccc(Cl)cc2)CC1.C[C@@H]1CC(c2ccc(Cl)cc2)C[C@H](C)N1C.C[C@@H]1CN(C)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol?
The InChIKey is MPOJJROKQDFWLW-QZMAVWILSA-N. The full InChI is InChI=1S/C15H20N2O.C14H20ClN.C14H19FN2O.C14H21NO.C13H18ClNO.C13H15FN2O.C12H16ClN.C11H14ClNO.C9H15N3/c1-12(18)17-11-15(7-9-16(2)10-8-15)13-5-3-4-6-14(13)17;1-10-8-13(9-11(2)16(10)3)12-4-6-14(15)7-5-12;1-11(18)16-14(6-8-17(2)9-7-14)12-4-3-5-13(15)10-12;1-11-10-15(3)8-7-14(11,2)12-5-4-6-13(16)9-12;1-15-9-2-7-13(16,8-10-15)11-3-5-12(14)6-4-11;1-16-6-4-9(5-7-16)13-11-3-2-10(14)8-12(11)17-15-13;1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10;1-13-7-6-11(14,8-13)9-2-4-10(12)5-3-9;1-11-5-2-9(3-6-11)12-7-4-10-8-12/h3-6H,7-11H2,1-2H3;4-7,10-11,13H,8-9H2,1-3H3;3-5,10H,6-9H2,1-2H3,(H,16,18);4-6,9,11,16H,7-8,10H2,1-3H3;3-6,16H,2,7-10H2,1H3;2-3,8-9H,4-7H2,1H3;2-5,11H,6-9H2,1H3;2-5,14H,6-8H2,1H3;4,7-9H,2-3,5-6H2,1H3/t;10-,11+,13?;;11-,14-;13-;;;;/m...11..../s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol?
(4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol has a molecular weight of 2012.43 g/mol, XLogP of 22.03, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-1-methylazepan-4-ol;4-(4-chlorophenyl)-1-methylpiperidine;3-(4-chlorophenyl)-1-methylpyrrolidin-3-ol;(2R,6S)-4-(4-chlorophenyl)-1,2,6-trimethylpiperidine;6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;N-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]acetamide;4-imidazol-1-yl-1-methylpiperidine;1-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)ethanone;3-[(3S,4R)-1,3,4-trimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 159634534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159634534 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.