(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride

C26H31Cl2F7N2O — CID 171930549

IUPAC(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride
SMILESC[C@@H](O[C@H]1CCN(C2CCCNC2)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(18-11-19(25(28,29)30)13-20(12-18)26(31,32)33)36-24-8-10-35(22-3-2-9-34-14-22)15-23(24)17-4-6-21(27)7-5-17;;/h4-7,11-13,16,22-24,34H,2-3,8-10,14-15H2,1H3;2*1H/t16-,22?,23-,24+;;/m1../s1
InChIKeyVFPITBFWOGFFQN-DDVIEVGCSA-N
MW591.44 g/mol
LogP7.39
Rot. Bonds5

About (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride

(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride (PubChem CID 171930549) 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-3-ylpiperidine;dihydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride
PubChem CID171930549
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-3-ylpiperidine;dihydrochloride
SMILESC[C@@H](O[C@H]1CCN(C2CCCNC2)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(18-11-19(25(28,29)30)13-20(12-18)26(31,32)33)36-24-8-10-35(22-3-2-9-34-14-22)15-23(24)17-4-6-21(27)7-5-17;;/h4-7,11-13,16,22-24,34H,2-3,8-10,14-15H2,1H3;2*1H/t16-,22?,23-,24+;;/m1../s1
InChIKeyVFPITBFWOGFFQN-DDVIEVGCSA-N
XLogP7.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.44
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-3-ylpiperidine;dihydrochloride?
The IUPAC name of (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride (CID 171930549) is (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride.
What is the SMILES notation for (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride?
The canonical SMILES for (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride is C[C@@H](O[C@H]1CCN(C2CCCNC2)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-3-ylpiperidine;dihydrochloride?
The InChIKey is VFPITBFWOGFFQN-DDVIEVGCSA-N. The full InChI is InChI=1S/C26H29F7N2O.2ClH/c1-16(18-11-19(25(28,29)30)13-20(12-18)26(31,32)33)36-24-8-10-35(22-3-2-9-34-14-22)15-23(24)17-4-6-21(27)7-5-17;;/h4-7,11-13,16,22-24,34H,2-3,8-10,14-15H2,1H3;2*1H/t16-,22?,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-3-ylpiperidine;dihydrochloride?
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride has a molecular weight of 591.44 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-3-ylpiperidine;dihydrochloride is sourced from PubChem (CID 171930549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).