1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone

C29H39F3N6O4 — CID 171399926

IUPAC1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1
InChIInChI=1S/C29H39F3N6O4/c1-19(39)21-2-4-22(5-3-21)38-8-6-20(7-9-38)16-36-10-12-37(13-11-36)17-24-28(41)27(40)23(18-42-24)34-26-15-33-14-25(35-26)29(30,31)32/h2-5,14-15,20,23-24,27-28,40-41H,6-13,16-18H2,1H3,(H,34,35)/t23-,24+,27+,28-/m0/s1
InChIKeyTVUKJXAYRDTFLR-COHKGRJRSA-N
MW592.66 g/mol
LogP2.13
Rot. Bonds8

About 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone

1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone (PubChem CID 171399926) has the molecular formula C29H39F3N6O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone
PubChem CID171399926
Molecular FormulaC29H39F3N6O4
Molecular Weight592.66 g/mol
Exact Mass592.30
IUPAC Name1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1
InChIInChI=1S/C29H39F3N6O4/c1-19(39)21-2-4-22(5-3-21)38-8-6-20(7-9-38)16-36-10-12-37(13-11-36)17-24-28(41)27(40)23(18-42-24)34-26-15-33-14-25(35-26)29(30,31)32/h2-5,14-15,20,23-24,27-28,40-41H,6-13,16-18H2,1H3,(H,34,35)/t23-,24+,27+,28-/m0/s1
InChIKeyTVUKJXAYRDTFLR-COHKGRJRSA-N
XLogP2.13
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

US10167279, Example 183
CID 134609571
4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 28962033
cyclopentyl-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]methanone
CID 167221285
N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221339
4-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 167221457
(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221832
cyclopentyl-[4-[4-[2-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]ethyl]piperidin-1-yl]phenyl]methanone
CID 167221908
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221955
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide
CID 167221957
4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 170982665
tert-butyl 4-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
CID 170982705
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 171399935

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone (CID 171399926) is 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone?
The InChIKey is TVUKJXAYRDTFLR-COHKGRJRSA-N. The full InChI is InChI=1S/C29H39F3N6O4/c1-19(39)21-2-4-22(5-3-21)38-8-6-20(7-9-38)16-36-10-12-37(13-11-36)17-24-28(41)27(40)23(18-42-24)34-26-15-33-14-25(35-26)29(30,31)32/h2-5,14-15,20,23-24,27-28,40-41H,6-13,16-18H2,1H3,(H,34,35)/t23-,24+,27+,28-/m0/s1.
What are the key properties of 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone?
1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone has a molecular weight of 592.66 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 171399926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).