1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine

C27H26BrClFNOS — CID 158362713

IUPAC1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine
SMILESFc1cc(SCc2ccccc2)ccc1O[C@H]1c2cc(Cl)cc(Br)c2C[C@@H]1N1CCCCC1
InChIInChI=1S/C27H26BrClFNOS/c28-23-14-19(29)13-22-21(23)16-25(31-11-5-2-6-12-31)27(22)32-26-10-9-20(15-24(26)30)33-17-18-7-3-1-4-8-18/h1,3-4,7-10,13-15,25,27H,2,5-6,11-12,16-17H2/t25-,27-/m0/s1
InChIKeyPERWJFFHPUAGMU-BDYUSTAISA-N
MW546.93 g/mol
LogP8.06
Rot. Bonds6

About 1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine

1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine (PubChem CID 158362713) has the molecular formula C27H26BrClFNOS and a molecular weight of 546.93 g/mol. Its IUPAC name is 1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine.

Molecular Properties

Compound Name1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine
PubChem CID158362713
Molecular FormulaC27H26BrClFNOS
Molecular Weight546.93 g/mol
Exact Mass545.06
IUPAC Name1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine
SMILESFc1cc(SCc2ccccc2)ccc1O[C@H]1c2cc(Cl)cc(Br)c2C[C@@H]1N1CCCCC1
InChIInChI=1S/C27H26BrClFNOS/c28-23-14-19(29)13-22-21(23)16-25(31-11-5-2-6-12-31)27(22)32-26-10-9-20(15-24(26)30)33-17-18-7-3-1-4-8-18/h1,3-4,7-10,13-15,25,27H,2,5-6,11-12,16-17H2/t25-,27-/m0/s1
InChIKeyPERWJFFHPUAGMU-BDYUSTAISA-N
XLogP8.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile
CID 58393837
1-(4,6-dichloro-1-phenoxy-2,3-dihydro-1H-inden-2-yl)pyrrolidine
CID 90369189
1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine
CID 58393614
8-[[2-(azetidin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-5-fluoroquinoline
CID 67311113
4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide
CID 67311249
8-[[(1S,2R)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-5-fluoroquinoline
CID 67310022
1-[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3H-pyrrol-2-one
CID 58394203
(3R)-1-[(1R,2R)-4,6-dichloro-1-phenoxy-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 58393865
(3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 89346706
(3R)-1-[(1S,2S)-6-chloro-4-methoxy-1-(2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 152500590
(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 58393746
(3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 172824458

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine?
The IUPAC name of 1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine (CID 158362713) is 1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine.
What is the SMILES notation for 1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine?
The canonical SMILES for 1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine is Fc1cc(SCc2ccccc2)ccc1O[C@H]1c2cc(Cl)cc(Br)c2C[C@@H]1N1CCCCC1.
What is the InChIKey of 1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine?
The InChIKey is PERWJFFHPUAGMU-BDYUSTAISA-N. The full InChI is InChI=1S/C27H26BrClFNOS/c28-23-14-19(29)13-22-21(23)16-25(31-11-5-2-6-12-31)27(22)32-26-10-9-20(15-24(26)30)33-17-18-7-3-1-4-8-18/h1,3-4,7-10,13-15,25,27H,2,5-6,11-12,16-17H2/t25-,27-/m0/s1.
What are the key properties of 1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine?
1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine has a molecular weight of 546.93 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine is sourced from PubChem (CID 158362713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).