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

C33H45F3N6O4 — CID 167221285

IUPACcyclopentyl-[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
SMILESO=C(c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1)C1CCCC1
InChIInChI=1S/C33H45F3N6O4/c34-33(35,36)28-17-37-18-29(39-28)38-26-21-46-27(32(45)31(26)44)20-41-15-13-40(14-16-41)19-22-9-11-42(12-10-22)25-7-5-24(6-8-25)30(43)23-3-1-2-4-23/h5-8,17-18,22-23,26-27,31-32,44-45H,1-4,9-16,19-21H2,(H,38,39)/t26-,27+,31+,32-/m0/s1
InChIKeyPAWXVIPXUPTZNY-MAMCHFAYSA-N
MW646.76 g/mol
LogP3.30
Rot. Bonds9

About 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

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 (PubChem CID 167221285) has the molecular formula C33H45F3N6O4 and a molecular weight of 646.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopentyl-[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
PubChem CID167221285
Molecular FormulaC33H45F3N6O4
Molecular Weight646.76 g/mol
Exact Mass646.35
IUPAC Namecyclopentyl-[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
SMILESO=C(c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1)C1CCCC1
InChIInChI=1S/C33H45F3N6O4/c34-33(35,36)28-17-37-18-29(39-28)38-26-21-46-27(32(45)31(26)44)20-41-15-13-40(14-16-41)19-22-9-11-42(12-10-22)25-7-5-24(6-8-25)30(43)23-3-1-2-4-23/h5-8,17-18,22-23,26-27,31-32,44-45H,1-4,9-16,19-21H2,(H,38,39)/t26-,27+,31+,32-/m0/s1
InChIKeyPAWXVIPXUPTZNY-MAMCHFAYSA-N
XLogP3.30
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.76
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(4-methylphenyl)pyridine-3-carboxamide
CID 171400081
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-[4-(methylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 171400142
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide
CID 171556622

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1)C1CCCC1.
What is the InChIKey of 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?
The InChIKey is PAWXVIPXUPTZNY-MAMCHFAYSA-N. The full InChI is InChI=1S/C33H45F3N6O4/c34-33(35,36)28-17-37-18-29(39-28)38-26-21-46-27(32(45)31(26)44)20-41-15-13-40(14-16-41)19-22-9-11-42(12-10-22)25-7-5-24(6-8-25)30(43)23-3-1-2-4-23/h5-8,17-18,22-23,26-27,31-32,44-45H,1-4,9-16,19-21H2,(H,38,39)/t26-,27+,31+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 646.76 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167221285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).