4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol

C22H25FINOS — CID 163528490

IUPAC4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
SMILESCC(CN1C[C@@H]2C[C@@H](Sc3ccc(F)cc3)C[C@]2(I)C1)c1ccc(O)cc1
InChIInChI=1S/C22H25FINOS/c1-15(16-2-6-19(26)7-3-16)12-25-13-17-10-21(11-22(17,24)14-25)27-20-8-4-18(23)5-9-20/h2-9,15,17,21,26H,10-14H2,1H3/t15?,17-,21+,22-/m0/s1
InChIKeyDQXBKBXHRIRDFI-JJZFXMTBSA-N
MW497.42 g/mol
LogP5.70
Rot. Bonds5

About 4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol

4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol (PubChem CID 163528490) has the molecular formula C22H25FINOS and a molecular weight of 497.42 g/mol. Its IUPAC name is 4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
PubChem CID163528490
Molecular FormulaC22H25FINOS
Molecular Weight497.42 g/mol
Exact Mass497.07
IUPAC Name4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
SMILESCC(CN1C[C@@H]2C[C@@H](Sc3ccc(F)cc3)C[C@]2(I)C1)c1ccc(O)cc1
InChIInChI=1S/C22H25FINOS/c1-15(16-2-6-19(26)7-3-16)12-25-13-17-10-21(11-22(17,24)14-25)27-20-8-4-18(23)5-9-20/h2-9,15,17,21,26H,10-14H2,1H3/t15?,17-,21+,22-/m0/s1
InChIKeyDQXBKBXHRIRDFI-JJZFXMTBSA-N
XLogP5.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687234
4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
CID 138650669
1-[2-(4-fluorophenyl)propyl]-N-methylpyrrolidin-3-amine
CID 120834127
(3S)-1-[2-(4-fluorophenyl)propyl]pyrrolidin-3-amine;hydrochloride
CID 120836364
N-[[1-[2-(4-fluorophenyl)propyl]piperidin-4-yl]methyl]ethanamine
CID 120842603
4-[2-(4-fluorophenyl)propyl]phenol
CID 70071344
4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
CID 155329722
4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol
CID 126687196
1-[1-[2-(4-fluorophenyl)propyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120838983
5-[[4-[2-(4-fluorophenyl)propyl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 86804175
(1S)-4-[(2R)-2-(4-fluorophenyl)propyl]-2,2-dimethyl-1,4-thiazinane 1-oxide
CID 129435393
1-[1-[2-(4-fluorophenyl)propyl]piperidin-3-yl]ethanamine
CID 120841093

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The IUPAC name of 4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol (CID 163528490) is 4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol.
What is the SMILES notation for 4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The canonical SMILES for 4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol is CC(CN1C[C@@H]2C[C@@H](Sc3ccc(F)cc3)C[C@]2(I)C1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The InChIKey is DQXBKBXHRIRDFI-JJZFXMTBSA-N. The full InChI is InChI=1S/C22H25FINOS/c1-15(16-2-6-19(26)7-3-16)12-25-13-17-10-21(11-22(17,24)14-25)27-20-8-4-18(23)5-9-20/h2-9,15,17,21,26H,10-14H2,1H3/t15?,17-,21+,22-/m0/s1.
What are the key properties of 4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol has a molecular weight of 497.42 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol is sourced from PubChem (CID 163528490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).