CID 71258587

C28H32F3NO5 — CID 71258587

IUPAC—
SMILESCOc1cc([C@H]2OC3(CCOCC3)c3c2c(C(C)C)nc2c3[C@@H](O)CC3(CC3)[C@H]2O)ccc1C(F)(F)F
InChIInChI=1S/C28H32F3NO5/c1-14(2)22-20-21(19-17(33)13-26(6-7-26)25(34)23(19)32-22)27(8-10-36-11-9-27)37-24(20)15-4-5-16(28(29,30)31)18(12-15)35-3/h4-5,12,14,17,24-25,33-34H,6-11,13H2,1-3H3/t17-,24+,25-/m0/s1
InChIKeyNJWSFTIXBAANPA-AJHZIAPWSA-N
MW519.56 g/mol
LogP5.61
Rot. Bonds3

About CID 71258587

CID 71258587 (PubChem CID 71258587) has the molecular formula C28H32F3NO5 and a molecular weight of 519.56 g/mol.

Molecular Properties

Compound NameCID 71258587
PubChem CID71258587
Molecular FormulaC28H32F3NO5
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name—
SMILESCOc1cc([C@H]2OC3(CCOCC3)c3c2c(C(C)C)nc2c3[C@@H](O)CC3(CC3)[C@H]2O)ccc1C(F)(F)F
InChIInChI=1S/C28H32F3NO5/c1-14(2)22-20-21(19-17(33)13-26(6-7-26)25(34)23(19)32-22)27(8-10-36-11-9-27)37-24(20)15-4-5-16(28(29,30)31)18(12-15)35-3/h4-5,12,14,17,24-25,33-34H,6-11,13H2,1-3H3/t17-,24+,25-/m0/s1
InChIKeyNJWSFTIXBAANPA-AJHZIAPWSA-N
XLogP5.61
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 71258587?
The IUPAC name of CID 71258587 (CID 71258587) is not available.
What is the SMILES notation for CID 71258587?
The canonical SMILES for CID 71258587 is COc1cc([C@H]2OC3(CCOCC3)c3c2c(C(C)C)nc2c3[C@@H](O)CC3(CC3)[C@H]2O)ccc1C(F)(F)F.
What is the InChIKey of CID 71258587?
The InChIKey is NJWSFTIXBAANPA-AJHZIAPWSA-N. The full InChI is InChI=1S/C28H32F3NO5/c1-14(2)22-20-21(19-17(33)13-26(6-7-26)25(34)23(19)32-22)27(8-10-36-11-9-27)37-24(20)15-4-5-16(28(29,30)31)18(12-15)35-3/h4-5,12,14,17,24-25,33-34H,6-11,13H2,1-3H3/t17-,24+,25-/m0/s1.
What are the key properties of CID 71258587?
CID 71258587 has a molecular weight of 519.56 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71258587 is sourced from PubChem (CID 71258587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).