(3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol

C23H30FN3OS — CID 133122430

IUPAC(3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol
SMILESCSc1ccc(CN2CC[C@H](N3CCN(c4ccccc4F)CC3)[C@@H](O)C2)cc1
InChIInChI=1S/C23H30FN3OS/c1-29-19-8-6-18(7-9-19)16-25-11-10-22(23(28)17-25)27-14-12-26(13-15-27)21-5-3-2-4-20(21)24/h2-9,22-23,28H,10-17H2,1H3/t22-,23-/m0/s1
InChIKeyBVIHIYJSWDCFOR-GOTSBHOMSA-N
MW415.58 g/mol
LogP3.31
Rot. Bonds5

About (3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol

(3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol (PubChem CID 133122430) has the molecular formula C23H30FN3OS and a molecular weight of 415.58 g/mol. Its IUPAC name is (3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol
PubChem CID133122430
Molecular FormulaC23H30FN3OS
Molecular Weight415.58 g/mol
Exact Mass415.21
IUPAC Name(3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol
SMILESCSc1ccc(CN2CC[C@H](N3CCN(c4ccccc4F)CC3)[C@@H](O)C2)cc1
InChIInChI=1S/C23H30FN3OS/c1-29-19-8-6-18(7-9-19)16-25-11-10-22(23(28)17-25)27-14-12-26(13-15-27)21-5-3-2-4-20(21)24/h2-9,22-23,28H,10-17H2,1H3/t22-,23-/m0/s1
InChIKeyBVIHIYJSWDCFOR-GOTSBHOMSA-N
XLogP3.31
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(quinolin-4-ylmethyl)piperidin-3-ol
CID 29000908
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 29256798
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
CID 28740083
1-benzyl-4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156517660
4-[[(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,6-dimethylphenol
CID 51636098
1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
CID 1317592
N-(2-fluorophenyl)-3-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
CID 42415624
N-(2-fluorophenyl)-3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
CID 45187738
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 29023638

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol (CID 133122430) is (3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol is CSc1ccc(CN2CC[C@H](N3CCN(c4ccccc4F)CC3)[C@@H](O)C2)cc1.
What is the InChIKey of (3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol?
The InChIKey is BVIHIYJSWDCFOR-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H30FN3OS/c1-29-19-8-6-18(7-9-19)16-25-11-10-22(23(28)17-25)27-14-12-26(13-15-27)21-5-3-2-4-20(21)24/h2-9,22-23,28H,10-17H2,1H3/t22-,23-/m0/s1.
What are the key properties of (3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol?
(3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol has a molecular weight of 415.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 133122430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).