(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride

C25H38Cl3F2N3O3 — CID 146118541

IUPAC(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1.Cl.Cl.Cl
InChIInChI=1S/C25H35F2N3O3.3ClH/c1-28(2)12-13-29(3)24-22(33-23(17-31)25(24)32)16-30(14-18-4-8-20(26)9-5-18)15-19-6-10-21(27)11-7-19;;;/h4-11,22-25,31-32H,12-17H2,1-3H3;3*1H/t22-,23+,24+,25-;;;/m1.../s1
InChIKeyNKOOKNKTCMWTFQ-PDCHPIIOSA-N
MW572.95 g/mol
LogP3.21
Rot. Bonds11

About (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride (PubChem CID 146118541) has the molecular formula C25H38Cl3F2N3O3 and a molecular weight of 572.95 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride
PubChem CID146118541
Molecular FormulaC25H38Cl3F2N3O3
Molecular Weight572.95 g/mol
Exact Mass571.19
IUPAC Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1.Cl.Cl.Cl
InChIInChI=1S/C25H35F2N3O3.3ClH/c1-28(2)12-13-29(3)24-22(33-23(17-31)25(24)32)16-30(14-18-4-8-20(26)9-5-18)15-19-6-10-21(27)11-7-19;;;/h4-11,22-25,31-32H,12-17H2,1-3H3;3*1H/t22-,23+,24+,25-;;;/m1.../s1
InChIKeyNKOOKNKTCMWTFQ-PDCHPIIOSA-N
XLogP3.21
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.95
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol
CID 56774392
(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride
CID 146118553
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
CID 146118540
4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 74577864
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]furan-2-carboxamide;dihydrochloride
CID 146118610
(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175930590
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
CID 146118555
ethane;1-(4-fluorophenyl)-N,N-dimethylmethanamine
CID 163403663
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118881
1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea
CID 74577853
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118934
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(propyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118843

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride?
The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride (CID 146118541) is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride?
The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride is CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1.Cl.Cl.Cl.
What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride?
The InChIKey is NKOOKNKTCMWTFQ-PDCHPIIOSA-N. The full InChI is InChI=1S/C25H35F2N3O3.3ClH/c1-28(2)12-13-29(3)24-22(33-23(17-31)25(24)32)16-30(14-18-4-8-20(26)9-5-18)15-19-6-10-21(27)11-7-19;;;/h4-11,22-25,31-32H,12-17H2,1-3H3;3*1H/t22-,23+,24+,25-;;;/m1.../s1.
What are the key properties of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride?
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride has a molecular weight of 572.95 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride is sourced from PubChem (CID 146118541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).