1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one

C27H38F3N3O7 — CID 167221914

IUPAC1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one
SMILESO=C(COCCOCC(=O)C1CCCC1)CC1CCC([C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C27H38F3N3O7/c28-27(29,30)22-11-31-12-23(33-22)32-20-14-40-26(25(37)24(20)36)18-6-5-16(9-18)10-19(34)13-38-7-8-39-15-21(35)17-3-1-2-4-17/h11-12,16-18,20,24-26,36-37H,1-10,13-15H2,(H,32,33)/t16?,18?,20-,24+,25+,26+/m0/s1
InChIKeySXBKGCTVLAOVNT-CPRRPXFDSA-N
MW573.61 g/mol
LogP2.56
Rot. Bonds13

About 1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one

1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one (PubChem CID 167221914) has the molecular formula C27H38F3N3O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is 1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one
PubChem CID167221914
Molecular FormulaC27H38F3N3O7
Molecular Weight573.61 g/mol
Exact Mass573.27
IUPAC Name1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one
SMILESO=C(COCCOCC(=O)C1CCCC1)CC1CCC([C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C27H38F3N3O7/c28-27(29,30)22-11-31-12-23(33-22)32-20-14-40-26(25(37)24(20)36)18-6-5-16(9-18)10-19(34)13-38-7-8-39-15-21(35)17-3-1-2-4-17/h11-12,16-18,20,24-26,36-37H,1-10,13-15H2,(H,32,33)/t16?,18?,20-,24+,25+,26+/m0/s1
InChIKeySXBKGCTVLAOVNT-CPRRPXFDSA-N
XLogP2.56
TPSA140.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one?
The IUPAC name of 1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one (CID 167221914) is 1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one.
What is the SMILES notation for 1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one?
The canonical SMILES for 1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one is O=C(COCCOCC(=O)C1CCCC1)CC1CCC([C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of 1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one?
The InChIKey is SXBKGCTVLAOVNT-CPRRPXFDSA-N. The full InChI is InChI=1S/C27H38F3N3O7/c28-27(29,30)22-11-31-12-23(33-22)32-20-14-40-26(25(37)24(20)36)18-6-5-16(9-18)10-19(34)13-38-7-8-39-15-21(35)17-3-1-2-4-17/h11-12,16-18,20,24-26,36-37H,1-10,13-15H2,(H,32,33)/t16?,18?,20-,24+,25+,26+/m0/s1.
What are the key properties of 1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one?
1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one has a molecular weight of 573.61 g/mol, XLogP of 2.56, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one is sourced from PubChem (CID 167221914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).