N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide

C23H34F3N5O4 — CID 171556896

IUPACN-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide
SMILESO=C(NC1CCC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1)C1CCCC1
InChIInChI=1S/C23H34F3N5O4/c24-23(25,26)18-10-27-11-19(31-18)30-16-12-35-17(21(33)20(16)32)9-28-14-5-7-15(8-6-14)29-22(34)13-3-1-2-4-13/h10-11,13-17,20-21,28,32-33H,1-9,12H2,(H,29,34)(H,30,31)/t14?,15?,16-,17+,20+,21-/m0/s1
InChIKeyASRIRWHRFPDWJX-WRRNKXNVSA-N
MW501.55 g/mol
LogP1.60
Rot. Bonds7

About N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide

N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide (PubChem CID 171556896) has the molecular formula C23H34F3N5O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide
PubChem CID171556896
Molecular FormulaC23H34F3N5O4
Molecular Weight501.55 g/mol
Exact Mass501.26
IUPAC NameN-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide
SMILESO=C(NC1CCC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1)C1CCCC1
InChIInChI=1S/C23H34F3N5O4/c24-23(25,26)18-10-27-11-19(31-18)30-16-12-35-17(21(33)20(16)32)9-28-14-5-7-15(8-6-14)29-22(34)13-3-1-2-4-13/h10-11,13-17,20-21,28,32-33H,1-9,12H2,(H,29,34)(H,30,31)/t14?,15?,16-,17+,20+,21-/m0/s1
InChIKeyASRIRWHRFPDWJX-WRRNKXNVSA-N
XLogP1.60
TPSA128.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide (CID 171556896) is N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide is O=C(NC1CCC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1)C1CCCC1.
What is the InChIKey of N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide?
The InChIKey is ASRIRWHRFPDWJX-WRRNKXNVSA-N. The full InChI is InChI=1S/C23H34F3N5O4/c24-23(25,26)18-10-27-11-19(31-18)30-16-12-35-17(21(33)20(16)32)9-28-14-5-7-15(8-6-14)29-22(34)13-3-1-2-4-13/h10-11,13-17,20-21,28,32-33H,1-9,12H2,(H,29,34)(H,30,31)/t14?,15?,16-,17+,20+,21-/m0/s1.
What are the key properties of N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide?
N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide has a molecular weight of 501.55 g/mol, XLogP of 1.60, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide is sourced from PubChem (CID 171556896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).