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

C34H45F3N4O4 — CID 167221908

IUPACcyclopentyl-[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
SMILESO=C(c1ccc(N2CCC(CCC3CCC([C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)C3)CC2)cc1)C1CCCC1
InChIInChI=1S/C34H45F3N4O4/c35-34(36,37)28-18-38-19-29(40-28)39-27-20-45-33(32(44)31(27)43)25-8-7-22(17-25)6-5-21-13-15-41(16-14-21)26-11-9-24(10-12-26)30(42)23-3-1-2-4-23/h9-12,18-19,21-23,25,27,31-33,43-44H,1-8,13-17,20H2,(H,39,40)/t22?,25?,27-,31+,32+,33+/m0/s1
InChIKeyDFSCYOBGPCUIKZ-HIKXMNSQSA-N
MW630.75 g/mol
LogP5.88
Rot. Bonds9

About 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

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 (PubChem CID 167221908) has the molecular formula C34H45F3N4O4 and a molecular weight of 630.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopentyl-[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
PubChem CID167221908
Molecular FormulaC34H45F3N4O4
Molecular Weight630.75 g/mol
Exact Mass630.34
IUPAC Namecyclopentyl-[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
SMILESO=C(c1ccc(N2CCC(CCC3CCC([C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)C3)CC2)cc1)C1CCCC1
InChIInChI=1S/C34H45F3N4O4/c35-34(36,37)28-18-38-19-29(40-28)39-27-20-45-33(32(44)31(27)43)25-8-7-22(17-25)6-5-21-13-15-41(16-14-21)26-11-9-24(10-12-26)30(42)23-3-1-2-4-23/h9-12,18-19,21-23,25,27,31-33,43-44H,1-8,13-17,20H2,(H,39,40)/t22?,25?,27-,31+,32+,33+/m0/s1
InChIKeyDFSCYOBGPCUIKZ-HIKXMNSQSA-N
XLogP5.88
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccc(N2CCC(CCC3CCC([C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)C3)CC2)cc1)C1CCCC1.
What is the InChIKey of 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?
The InChIKey is DFSCYOBGPCUIKZ-HIKXMNSQSA-N. The full InChI is InChI=1S/C34H45F3N4O4/c35-34(36,37)28-18-38-19-29(40-28)39-27-20-45-33(32(44)31(27)43)25-8-7-22(17-25)6-5-21-13-15-41(16-14-21)26-11-9-24(10-12-26)30(42)23-3-1-2-4-23/h9-12,18-19,21-23,25,27,31-33,43-44H,1-8,13-17,20H2,(H,39,40)/t22?,25?,27-,31+,32+,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 630.75 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167221908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).