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

C24H29F3N4O4 — CID 176953488

IUPAC(1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](CN3CCN(Cc4ccccc4)CC3)(O2)[C@@H]1O
InChIInChI=1S/C24H29F3N4O4/c25-24(26,27)17-7-4-8-18(28-17)29-19-20(32)21(33)23(15-34-22(19)35-23)14-31-11-9-30(10-12-31)13-16-5-2-1-3-6-16/h1-8,19-22,32-33H,9-15H2,(H,28,29)/t19-,20-,21-,22+,23+/m1/s1
InChIKeyRXRNPYXXHMSDDV-CCSDVLNMSA-N
MW494.51 g/mol
LogP1.55
Rot. Bonds6

About (1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-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-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 176953488) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-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-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID176953488
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name(1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](CN3CCN(Cc4ccccc4)CC3)(O2)[C@@H]1O
InChIInChI=1S/C24H29F3N4O4/c25-24(26,27)17-7-4-8-18(28-17)29-19-20(32)21(33)23(15-34-22(19)35-23)14-31-11-9-30(10-12-31)13-16-5-2-1-3-6-16/h1-8,19-22,32-33H,9-15H2,(H,28,29)/t19-,20-,21-,22+,23+/m1/s1
InChIKeyRXRNPYXXHMSDDV-CCSDVLNMSA-N
XLogP1.55
TPSA90.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-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

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408673
(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,4R,5S)-1-[3-[[4-(cyclobutylmethyl)phenyl]methyl]cyclopentyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221483
(1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221670
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 167221674
(1S,2R,3R,4R,5S)-4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221780
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221786
(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-(methoxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399982
[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol
CID 171556702
(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557281
CID 171557434
CID 171557434

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-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-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 176953488) is (1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-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-benzylpiperazin-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-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is O[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](CN3CCN(Cc4ccccc4)CC3)(O2)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is RXRNPYXXHMSDDV-CCSDVLNMSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c25-24(26,27)17-7-4-8-18(28-17)29-19-20(32)21(33)23(15-34-22(19)35-23)14-31-11-9-30(10-12-31)13-16-5-2-1-3-6-16/h1-8,19-22,32-33H,9-15H2,(H,28,29)/t19-,20-,21-,22+,23+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-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-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 494.51 g/mol, XLogP of 1.55, 6 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-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 176953488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).