(4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one

C22H25BrFNO2 — CID 91354606

IUPAC(4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one
SMILESCC[C@H](c1ccc(Br)cc1)N1CC[C@@](CCO)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C22H25BrFNO2/c1-2-20(16-3-7-18(23)8-4-16)25-13-11-22(12-14-26,15-21(25)27)17-5-9-19(24)10-6-17/h3-10,20,26H,2,11-15H2,1H3/t20-,22+/m1/s1
InChIKeyCWFSONKQPCZINY-IRLDBZIGSA-N
MW434.35 g/mol
LogP4.98
Rot. Bonds6

About (4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one

(4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one (PubChem CID 91354606) has the molecular formula C22H25BrFNO2 and a molecular weight of 434.35 g/mol. Its IUPAC name is (4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one.

Molecular Properties

Compound Name(4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one
PubChem CID91354606
Molecular FormulaC22H25BrFNO2
Molecular Weight434.35 g/mol
Exact Mass433.11
IUPAC Name(4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one
SMILESCC[C@H](c1ccc(Br)cc1)N1CC[C@@](CCO)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C22H25BrFNO2/c1-2-20(16-3-7-18(23)8-4-16)25-13-11-22(12-14-26,15-21(25)27)17-5-9-19(24)10-6-17/h3-10,20,26H,2,11-15H2,1H3/t20-,22+/m1/s1
InChIKeyCWFSONKQPCZINY-IRLDBZIGSA-N
XLogP4.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one
CID 67104549
(4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one
CID 68736375
(6R)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one
CID 68735818
3-[1-[1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanamide
CID 74947211
1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one
CID 67104502
3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 66857072
CID 158969332
CID 158969332
3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66856847
4-(4-fluorophenyl)-1-[(1S)-1-(3-fluorophenyl)ethyl]-4-(3-hydroxypropyl)piperidin-2-one
CID 67105408
(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one
CID 67105259
(4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one
CID 162569207
(4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one
CID 67104520

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one?
The IUPAC name of (4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one (CID 91354606) is (4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one.
What is the SMILES notation for (4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one?
The canonical SMILES for (4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one is CC[C@H](c1ccc(Br)cc1)N1CC[C@@](CCO)(c2ccc(F)cc2)CC1=O.
What is the InChIKey of (4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one?
The InChIKey is CWFSONKQPCZINY-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H25BrFNO2/c1-2-20(16-3-7-18(23)8-4-16)25-13-11-22(12-14-26,15-21(25)27)17-5-9-19(24)10-6-17/h3-10,20,26H,2,11-15H2,1H3/t20-,22+/m1/s1.
What are the key properties of (4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one?
(4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one has a molecular weight of 434.35 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one is sourced from PubChem (CID 91354606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).