(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride

C26H31Cl2F7N2O — CID 87782405

IUPAC(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride
SMILESC[C@@H](O[C@H]1CC[NH+](C2CC[NH2+]CC2)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-].[Cl-]
InChIInChI=1S/C26H29F7N2O.2ClH/c1-16(18-12-19(25(28,29)30)14-20(13-18)26(31,32)33)36-24-8-11-35(22-6-9-34-10-7-22)15-23(24)17-2-4-21(27)5-3-17;;/h2-5,12-14,16,22-24,34H,6-11,15H2,1H3;2*1H/t16-,23-,24+;;/m1../s1
InChIKeyWSKVZBIHTCADOH-XBINKFHJSA-N
MW591.44 g/mol
LogP-1.88
Rot. Bonds5

About (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride

(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride (PubChem CID 87782405) has the molecular formula C26H31Cl2F7N2O and a molecular weight of 591.44 g/mol. Its IUPAC name is (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride.

Molecular Properties

Compound Name(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride
PubChem CID87782405
Molecular FormulaC26H31Cl2F7N2O
Molecular Weight591.44 g/mol
Exact Mass590.17
IUPAC Name(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride
SMILESC[C@@H](O[C@H]1CC[NH+](C2CC[NH2+]CC2)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-].[Cl-]
InChIInChI=1S/C26H29F7N2O.2ClH/c1-16(18-12-19(25(28,29)30)14-20(13-18)26(31,32)33)36-24-8-11-35(22-6-9-34-10-7-22)15-23(24)17-2-4-21(27)5-3-17;;/h2-5,12-14,16,22-24,34H,6-11,15H2,1H3;2*1H/t16-,23-,24+;;/m1../s1
InChIKeyWSKVZBIHTCADOH-XBINKFHJSA-N
XLogP-1.88
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.44
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine
CID 86606034
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride
CID 171930549
1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
CID 89146080
(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 11858034
(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
CID 11431525
4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine
CID 11614196
(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 11858117
[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 11191772
3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one
CID 11455757
(7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
CID 59663845

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride?
The IUPAC name of (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride (CID 87782405) is (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride.
What is the SMILES notation for (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride?
The canonical SMILES for (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride is C[C@@H](O[C@H]1CC[NH+](C2CC[NH2+]CC2)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-].[Cl-].
What is the InChIKey of (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride?
The InChIKey is WSKVZBIHTCADOH-XBINKFHJSA-N. The full InChI is InChI=1S/C26H29F7N2O.2ClH/c1-16(18-12-19(25(28,29)30)14-20(13-18)26(31,32)33)36-24-8-11-35(22-6-9-34-10-7-22)15-23(24)17-2-4-21(27)5-3-17;;/h2-5,12-14,16,22-24,34H,6-11,15H2,1H3;2*1H/t16-,23-,24+;;/m1../s1.
What are the key properties of (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride?
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride has a molecular weight of 591.44 g/mol, XLogP of -1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride is sourced from PubChem (CID 87782405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).