(1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C19H27F3N4O4 — CID 176953603

IUPAC(1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCCN1CCN(C[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)CC1
InChIInChI=1S/C19H27F3N4O4/c1-2-25-6-8-26(9-7-25)10-18-11-29-17(30-18)14(15(27)16(18)28)24-13-5-3-4-12(23-13)19(20,21)22/h3-5,14-17,27-28H,2,6-11H2,1H3,(H,23,24)/t14-,15-,16-,17+,18+/m1/s1
InChIKeyIUTUDAUUGNBMIN-DZVNLGKHSA-N
MW432.44 g/mol
LogP0.37
Rot. Bonds5

About (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 176953603) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID176953603
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name(1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCCN1CCN(C[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)CC1
InChIInChI=1S/C19H27F3N4O4/c1-2-25-6-8-26(9-7-25)10-18-11-29-17(30-18)14(15(27)16(18)28)24-13-5-3-4-12(23-13)19(20,21)22/h3-5,14-17,27-28H,2,6-11H2,1H3,(H,23,24)/t14-,15-,16-,17+,18+/m1/s1
InChIKeyIUTUDAUUGNBMIN-DZVNLGKHSA-N
XLogP0.37
TPSA90.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclopentylmethyl)cyclopentyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221915
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408480
(1S,2R,3R,4R,5S)-1-[4-[3-(2-cyclobutylethyl)cyclopentyl]cyclohexyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221426
(1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 177015851
N-[(4-ethylmorpholin-2-yl)methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 115619054
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171557809
N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide
CID 177015736
N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide
CID 176953285
N-(4-propylcyclohexyl)-6-(trifluoromethyl)pyridin-2-amine
CID 63541353
2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol
CID 91781448
2-[4-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]cyclohexan-1-ol
CID 133376350
(4-ethylpiperazin-1-yl)-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134004996

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 176953603) is (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is CCN1CCN(C[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)CC1.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is IUTUDAUUGNBMIN-DZVNLGKHSA-N. The full InChI is InChI=1S/C19H27F3N4O4/c1-2-25-6-8-26(9-7-25)10-18-11-29-17(30-18)14(15(27)16(18)28)24-13-5-3-4-12(23-13)19(20,21)22/h3-5,14-17,27-28H,2,6-11H2,1H3,(H,23,24)/t14-,15-,16-,17+,18+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 432.44 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 176953603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).