formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate

C31H42ClF2N5O9 — CID 174188957

IUPACformyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate
SMILESO=COC(=O)C(c1c(F)cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCN(CC(O)C(O)C(O)C(O)CO)CC1
InChIInChI=1S/C31H42ClF2N5O9/c32-20-14-35-31(36-15-20)39-5-3-19(4-6-39)2-1-11-47-21-12-22(33)26(23(34)13-21)27(30(46)48-18-41)38-9-7-37(8-10-38)16-24(42)28(44)29(45)25(43)17-40/h12-15,18-19,24-25,27-29,40,42-45H,1-11,16-17H2
InChIKeyBTSVDBHNJOGRHP-UHFFFAOYSA-N
MW702.15 g/mol
LogP0.28
Rot. Bonds16

About formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate

formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate (PubChem CID 174188957) has the molecular formula C31H42ClF2N5O9 and a molecular weight of 702.15 g/mol. Its IUPAC name is formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameformyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate
PubChem CID174188957
Molecular FormulaC31H42ClF2N5O9
Molecular Weight702.15 g/mol
Exact Mass701.26
IUPAC Nameformyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate
SMILESO=COC(=O)C(c1c(F)cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCN(CC(O)C(O)C(O)C(O)CO)CC1
InChIInChI=1S/C31H42ClF2N5O9/c32-20-14-35-31(36-15-20)39-5-3-19(4-6-39)2-1-11-47-21-12-22(33)26(23(34)13-21)27(30(46)48-18-41)38-9-7-37(8-10-38)16-24(42)28(44)29(45)25(43)17-40/h12-15,18-19,24-25,27-29,40,42-45H,1-11,16-17H2
InChIKeyBTSVDBHNJOGRHP-UHFFFAOYSA-N
XLogP0.28
TPSA189.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.15
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate?
The IUPAC name of formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate (CID 174188957) is formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate.
What is the SMILES notation for formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate?
The canonical SMILES for formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate is O=COC(=O)C(c1c(F)cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCN(CC(O)C(O)C(O)C(O)CO)CC1.
What is the InChIKey of formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate?
The InChIKey is BTSVDBHNJOGRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClF2N5O9/c32-20-14-35-31(36-15-20)39-5-3-19(4-6-39)2-1-11-47-21-12-22(33)26(23(34)13-21)27(30(46)48-18-41)38-9-7-37(8-10-38)16-24(42)28(44)29(45)25(43)17-40/h12-15,18-19,24-25,27-29,40,42-45H,1-11,16-17H2.
What are the key properties of formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate?
formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate has a molecular weight of 702.15 g/mol, XLogP of 0.28, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-2-[4-(2,3,4,5,6-pentahydroxyhexyl)piperazin-1-yl]acetate is sourced from PubChem (CID 174188957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).