(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C26H40F3N5O3 — CID 167221415

IUPAC(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(C2CCC(CC3CCCC3)C2)CC1
InChIInChI=1S/C26H40F3N5O3/c27-26(28,29)22-13-30-14-23(32-22)31-20-16-37-21(25(36)24(20)35)15-33-7-9-34(10-8-33)19-6-5-18(12-19)11-17-3-1-2-4-17/h13-14,17-21,24-25,35-36H,1-12,15-16H2,(H,31,32)/t18?,19?,20-,21+,24+,25-/m0/s1
InChIKeyXTWQCXCHJLNDJJ-WIHBNBJASA-N
MW527.63 g/mol
LogP2.76
Rot. Bonds7

About (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221415) has the molecular formula C26H40F3N5O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221415
Molecular FormulaC26H40F3N5O3
Molecular Weight527.63 g/mol
Exact Mass527.31
IUPAC Name(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(C2CCC(CC3CCCC3)C2)CC1
InChIInChI=1S/C26H40F3N5O3/c27-26(28,29)22-13-30-14-23(32-22)31-20-16-37-21(25(36)24(20)35)15-33-7-9-34(10-8-33)19-6-5-18(12-19)11-17-3-1-2-4-17/h13-14,17-21,24-25,35-36H,1-12,15-16H2,(H,31,32)/t18?,19?,20-,21+,24+,25-/m0/s1
InChIKeyXTWQCXCHJLNDJJ-WIHBNBJASA-N
XLogP2.76
TPSA93.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221415) is (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(C2CCC(CC3CCCC3)C2)CC1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is XTWQCXCHJLNDJJ-WIHBNBJASA-N. The full InChI is InChI=1S/C26H40F3N5O3/c27-26(28,29)22-13-30-14-23(32-22)31-20-16-37-21(25(36)24(20)35)15-33-7-9-34(10-8-33)19-6-5-18(12-19)11-17-3-1-2-4-17/h13-14,17-21,24-25,35-36H,1-12,15-16H2,(H,31,32)/t18?,19?,20-,21+,24+,25-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 527.63 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).