CID 71607825

C28H29F3N2O4 — CID 71607825

IUPAC—
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)c(C#N)c1)OC31CCOCC1)[C@@H](O)CC1(CC1)[C@H]2O
InChIInChI=1S/C28H29F3N2O4/c1-14(2)22-20-21(19-18(34)12-26(5-6-26)25(35)23(19)33-22)27(7-9-36-10-8-27)37-24(20)15-3-4-17(28(29,30)31)16(11-15)13-32/h3-4,11,14,18,24-25,34-35H,5-10,12H2,1-2H3/t18-,24+,25-/m0/s1
InChIKeyCRBYLAWWPUCMOR-MUEKUWCCSA-N
MW514.54 g/mol
LogP5.47
Rot. Bonds2

About CID 71607825

CID 71607825 (PubChem CID 71607825) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol.

Molecular Properties

Compound NameCID 71607825
PubChem CID71607825
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Name—
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)c(C#N)c1)OC31CCOCC1)[C@@H](O)CC1(CC1)[C@H]2O
InChIInChI=1S/C28H29F3N2O4/c1-14(2)22-20-21(19-18(34)12-26(5-6-26)25(35)23(19)33-22)27(7-9-36-10-8-27)37-24(20)15-3-4-17(28(29,30)31)16(11-15)13-32/h3-4,11,14,18,24-25,34-35H,5-10,12H2,1-2H3/t18-,24+,25-/m0/s1
InChIKeyCRBYLAWWPUCMOR-MUEKUWCCSA-N
XLogP5.47
TPSA95.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 71607825?
The IUPAC name of CID 71607825 (CID 71607825) is not available.
What is the SMILES notation for CID 71607825?
The canonical SMILES for CID 71607825 is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)c(C#N)c1)OC31CCOCC1)[C@@H](O)CC1(CC1)[C@H]2O.
What is the InChIKey of CID 71607825?
The InChIKey is CRBYLAWWPUCMOR-MUEKUWCCSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-14(2)22-20-21(19-18(34)12-26(5-6-26)25(35)23(19)33-22)27(7-9-36-10-8-27)37-24(20)15-3-4-17(28(29,30)31)16(11-15)13-32/h3-4,11,14,18,24-25,34-35H,5-10,12H2,1-2H3/t18-,24+,25-/m0/s1.
What are the key properties of CID 71607825?
CID 71607825 has a molecular weight of 514.54 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71607825 is sourced from PubChem (CID 71607825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).