CID 70871989

C37H29Cl3F2N2O3 — CID 70871989

IUPAC—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cc(Cl)cc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C37H29Cl3F2N2O3/c38-24-11-12-27-28(16-24)43-34(46)37(27)29(23-13-25(39)15-26(40)14-23)31-33(45)47-32(22-9-5-2-6-10-22)30(21-7-3-1-4-8-21)44(31)36(37)17-35(18-36,19-41)20-42/h1-16,29-32H,17-20H2,(H,43,46)/t29-,30+,31+,32-,37-/m0/s1
InChIKeyQOTLFMBYUIHTNI-LDVVUSEQSA-N
MW694.01 g/mol
LogP8.80
Rot. Bonds5

About CID 70871989

CID 70871989 (PubChem CID 70871989) has the molecular formula C37H29Cl3F2N2O3 and a molecular weight of 694.01 g/mol.

Molecular Properties

Compound NameCID 70871989
PubChem CID70871989
Molecular FormulaC37H29Cl3F2N2O3
Molecular Weight694.01 g/mol
Exact Mass692.12
IUPAC Name—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cc(Cl)cc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C37H29Cl3F2N2O3/c38-24-11-12-27-28(16-24)43-34(46)37(27)29(23-13-25(39)15-26(40)14-23)31-33(45)47-32(22-9-5-2-6-10-22)30(21-7-3-1-4-8-21)44(31)36(37)17-35(18-36,19-41)20-42/h1-16,29-32H,17-20H2,(H,43,46)/t29-,30+,31+,32-,37-/m0/s1
InChIKeyQOTLFMBYUIHTNI-LDVVUSEQSA-N
XLogP8.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.01
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 70871989?
The IUPAC name of CID 70871989 (CID 70871989) is not available.
What is the SMILES notation for CID 70871989?
The canonical SMILES for CID 70871989 is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cc(Cl)cc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1.
What is the InChIKey of CID 70871989?
The InChIKey is QOTLFMBYUIHTNI-LDVVUSEQSA-N. The full InChI is InChI=1S/C37H29Cl3F2N2O3/c38-24-11-12-27-28(16-24)43-34(46)37(27)29(23-13-25(39)15-26(40)14-23)31-33(45)47-32(22-9-5-2-6-10-22)30(21-7-3-1-4-8-21)44(31)36(37)17-35(18-36,19-41)20-42/h1-16,29-32H,17-20H2,(H,43,46)/t29-,30+,31+,32-,37-/m0/s1.
What are the key properties of CID 70871989?
CID 70871989 has a molecular weight of 694.01 g/mol, XLogP of 8.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70871989 is sourced from PubChem (CID 70871989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).