2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid

C20H21F10NO3S2 — CID 118886691

IUPAC2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC[C@H](OCc2cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21F10NO3S2/c21-35(22,23,24,25)16-9-14(10-17(11-16)36(26,27,28,29)30)13-34-18-7-4-8-31(12-19(32)33)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H,32,33)/t18-,20-/m0/s1
InChIKeyIKMVNBGGWHNKRX-ICSRJNTNSA-N
MW577.51 g/mol
LogP8.81
Rot. Bonds8

About 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid

2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid (PubChem CID 118886691) has the molecular formula C20H21F10NO3S2 and a molecular weight of 577.51 g/mol. Its IUPAC name is 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
PubChem CID118886691
Molecular FormulaC20H21F10NO3S2
Molecular Weight577.51 g/mol
Exact Mass577.08
IUPAC Name2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC[C@H](OCc2cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21F10NO3S2/c21-35(22,23,24,25)16-9-14(10-17(11-16)36(26,27,28,29)30)13-34-18-7-4-8-31(12-19(32)33)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H,32,33)/t18-,20-/m0/s1
InChIKeyIKMVNBGGWHNKRX-ICSRJNTNSA-N
XLogP8.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
CID 19379348
2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile
CID 54276036
4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid
CID 164612027
2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetamide
CID 10298340
tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
CID 19379336
2-(2-phenylpiperidin-1-yl)acetic acid
CID 23201321
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine
CID 10480465
5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde
CID 54323231
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine
CID 10627872
1-[(2R,3S)-2-(4-methoxyphenyl)-3-phenylmethoxypiperidin-1-yl]ethanone
CID 102574971
2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22126347
[(2S,3S)-1-benzyl-3-phenylmethoxypiperidin-2-yl]methanol
CID 122383761

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid?
The IUPAC name of 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid (CID 118886691) is 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid is O=C(O)CN1CCC[C@H](OCc2cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c2)[C@@H]1c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid?
The InChIKey is IKMVNBGGWHNKRX-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H21F10NO3S2/c21-35(22,23,24,25)16-9-14(10-17(11-16)36(26,27,28,29)30)13-34-18-7-4-8-31(12-19(32)33)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H,32,33)/t18-,20-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid?
2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid has a molecular weight of 577.51 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid is sourced from PubChem (CID 118886691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).