3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C181H185F8IN12O19 — CID 159624252

About 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159624252) has the molecular formula C181H185F8IN12O19 and a molecular weight of 3111.42 g/mol. Its IUPAC name is 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 159624252
• Molecular Formula: C181H185F8IN12O19
• Molecular Weight: 3111.42 g/mol
• Exact Mass: 3109.28
• IUPAC Name: 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(OCc8ccccc8)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.O=CCCC(F)(F)COc1ccc([C@@H]2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1.OCCCC(F)(F)COc1ccc(C2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1.[H]/N=I/C1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C51H52F2N4O5.C44H46F2N4O5.C34H34F2O3.C34H32F2O3.C18H21IN4O3/c52-51(53,24-7-25-55-26-28-56(29-27-55)40-15-20-45-39(30-40)32-57(50(45)60)46-22-23-47(58)54-49(46)59)34-62-41-16-12-37(13-17-41)48-43(36-10-5-2-6-11-36)19-14-38-31-42(18-21-44(38)48)61-33-35-8-3-1-4-9-35;45-44(46,28-55-35-12-7-30(8-13-35)41-36(29-5-2-1-3-6-29)14-9-31-26-34(51)11-16-37(31)41)19-4-20-48-21-23-49(24-22-48)33-10-15-38-32(25-33)27-50(43(38)54)39-17-18-40(52)47-42(39)53;2*35-34(36,20-7-21-37)24-39-29-15-12-27(13-16-29)33-31(26-10-5-2-6-11-26)18-14-28-22-30(17-19-32(28)33)38-23-25-8-3-1-4-9-25;20-19-12-5-7-22(8-6-12)13-1-2-14-11(9-13)10-23(18(14)26)15-3-4-16(24)21-17(15)25/h1-6,8-13,15-18,20-21,30-31,43,46,48H,7,14,19,22-29,32-34H2,(H,54,58,59);1-3,5-8,10-13,15-16,25-26,36,39,41,51H,4,9,14,17-24,27-28H2,(H,47,52,53);1-6,8-13,15-17,19,22,31,33,37H,7,14,18,20-21,23-24H2;1-6,8-13,15-17,19,21-22,31,33H,7,14,18,20,23-24H2;1-2,9,12,15,20H,3-8,10H2,(H,21,24,25)/t43-,46?,48+;36-,39?,41+;31-,33?;31-,33+;/m1111./s1
• InChIKey: MOHALMXQBBACHK-RFJTUGBFSA-N
• XLogP: 33.32
• TPSA: 361.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 50
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3111.42
LogP ≤ 5	33.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159624252) is 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(OCc8ccccc8)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.O=CCCC(F)(F)COc1ccc([C@@H]2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1.OCCCC(F)(F)COc1ccc(C2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1.[H]/N=I/C1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MOHALMXQBBACHK-RFJTUGBFSA-N. The full InChI is InChI=1S/C51H52F2N4O5.C44H46F2N4O5.C34H34F2O3.C34H32F2O3.C18H21IN4O3/c52-51(53,24-7-25-55-26-28-56(29-27-55)40-15-20-45-39(30-40)32-57(50(45)60)46-22-23-47(58)54-49(46)59)34-62-41-16-12-37(13-17-41)48-43(36-10-5-2-6-11-36)19-14-38-31-42(18-21-44(38)48)61-33-35-8-3-1-4-9-35;45-44(46,28-55-35-12-7-30(8-13-35)41-36(29-5-2-1-3-6-29)14-9-31-26-34(51)11-16-37(31)41)19-4-20-48-21-23-49(24-22-48)33-10-15-38-32(25-33)27-50(43(38)54)39-17-18-40(52)47-42(39)53;2*35-34(36,20-7-21-37)24-39-29-15-12-27(13-16-29)33-31(26-10-5-2-6-11-26)18-14-28-22-30(17-19-32(28)33)38-23-25-8-3-1-4-9-25;20-19-12-5-7-22(8-6-12)13-1-2-14-11(9-13)10-23(18(14)26)15-3-4-16(24)21-17(15)25/h1-6,8-13,15-18,20-21,30-31,43,46,48H,7,14,19,22-29,32-34H2,(H,54,58,59);1-3,5-8,10-13,15-16,25-26,36,39,41,51H,4,9,14,17-24,27-28H2,(H,47,52,53);1-6,8-13,15-17,19,22,31,33,37H,7,14,18,20-21,23-24H2;1-6,8-13,15-17,19,21-22,31,33H,7,14,18,20,23-24H2;1-2,9,12,15,20H,3-8,10H2,(H,21,24,25)/t43-,46?,48+;36-,39?,41+;31-,33?;31-,33+;/m1111./s1.

What are the key properties of 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 3111.42 g/mol, XLogP of 33.32, 50 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanal;4,4-difluoro-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-1-ol;3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-(imino-λ3-iodanyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159624252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).