2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride

C25H37Cl2F3N2O3 — CID 70468581

IUPAC2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride
SMILESCC(Cc1ccc(OCCN2CCCCC2)cc1)NCC(O)c1cccc(C(F)(F)F)c1.Cl.Cl.O
InChIInChI=1S/C25H33F3N2O2.2ClH.H2O/c1-19(29-18-24(31)21-6-5-7-22(17-21)25(26,27)28)16-20-8-10-23(11-9-20)32-15-14-30-12-3-2-4-13-30;;;/h5-11,17,19,24,29,31H,2-4,12-16,18H2,1H3;2*1H;1H2
InChIKeyKUANZUVKDQIWRV-UHFFFAOYSA-N
MW541.48 g/mol
LogP4.84
Rot. Bonds10

About 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride

2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride (PubChem CID 70468581) has the molecular formula C25H37Cl2F3N2O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride
PubChem CID70468581
Molecular FormulaC25H37Cl2F3N2O3
Molecular Weight541.48 g/mol
Exact Mass540.21
IUPAC Name2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride
SMILESCC(Cc1ccc(OCCN2CCCCC2)cc1)NCC(O)c1cccc(C(F)(F)F)c1.Cl.Cl.O
InChIInChI=1S/C25H33F3N2O2.2ClH.H2O/c1-19(29-18-24(31)21-6-5-7-22(17-21)25(26,27)28)16-20-8-10-23(11-9-20)32-15-14-30-12-3-2-4-13-30;;;/h5-11,17,19,24,29,31H,2-4,12-16,18H2,1H3;2*1H;1H2
InChIKeyKUANZUVKDQIWRV-UHFFFAOYSA-N
XLogP4.84
TPSA76.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride with MolForge

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Related Compounds

2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70468055
N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide
CID 70467792
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
CID 70534879
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756
2-[1-[4-(aminomethyl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70554567
1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70515329
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
(2S)-N-(2-piperidin-1-ylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 757431
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide
CID 70468513
2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522708

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride?
The IUPAC name of 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride (CID 70468581) is 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride.
What is the SMILES notation for 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride?
The canonical SMILES for 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride is CC(Cc1ccc(OCCN2CCCCC2)cc1)NCC(O)c1cccc(C(F)(F)F)c1.Cl.Cl.O.
What is the InChIKey of 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride?
The InChIKey is KUANZUVKDQIWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O2.2ClH.H2O/c1-19(29-18-24(31)21-6-5-7-22(17-21)25(26,27)28)16-20-8-10-23(11-9-20)32-15-14-30-12-3-2-4-13-30;;;/h5-11,17,19,24,29,31H,2-4,12-16,18H2,1H3;2*1H;1H2.
What are the key properties of 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride?
2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride has a molecular weight of 541.48 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride is sourced from PubChem (CID 70468581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).