CID 70871806

C37H29Cl2F3N2O3 — CID 70871806

IUPAC—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C37H29Cl2F3N2O3/c38-23-14-15-25-27(16-23)43-34(46)37(25)28(24-12-7-13-26(39)29(24)42)31-33(45)47-32(22-10-5-2-6-11-22)30(21-8-3-1-4-9-21)44(31)36(37)17-35(18-36,19-40)20-41/h1-16,28,30-32H,17-20H2,(H,43,46)/t28-,30+,31+,32-,37-/m0/s1
InChIKeyIEXKQXXBFMMFKQ-JBOJVOFWSA-N
MW677.55 g/mol
LogP8.29
Rot. Bonds5

About CID 70871806

CID 70871806 (PubChem CID 70871806) has the molecular formula C37H29Cl2F3N2O3 and a molecular weight of 677.55 g/mol.

Molecular Properties

Compound NameCID 70871806
PubChem CID70871806
Molecular FormulaC37H29Cl2F3N2O3
Molecular Weight677.55 g/mol
Exact Mass676.15
IUPAC Name—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C37H29Cl2F3N2O3/c38-23-14-15-25-27(16-23)43-34(46)37(25)28(24-12-7-13-26(39)29(24)42)31-33(45)47-32(22-10-5-2-6-11-22)30(21-8-3-1-4-9-21)44(31)36(37)17-35(18-36,19-40)20-41/h1-16,28,30-32H,17-20H2,(H,43,46)/t28-,30+,31+,32-,37-/m0/s1
InChIKeyIEXKQXXBFMMFKQ-JBOJVOFWSA-N
XLogP8.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.55
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 70871806?
The IUPAC name of CID 70871806 (CID 70871806) is not available.
What is the SMILES notation for CID 70871806?
The canonical SMILES for CID 70871806 is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1.
What is the InChIKey of CID 70871806?
The InChIKey is IEXKQXXBFMMFKQ-JBOJVOFWSA-N. The full InChI is InChI=1S/C37H29Cl2F3N2O3/c38-23-14-15-25-27(16-23)43-34(46)37(25)28(24-12-7-13-26(39)29(24)42)31-33(45)47-32(22-10-5-2-6-11-22)30(21-8-3-1-4-9-21)44(31)36(37)17-35(18-36,19-40)20-41/h1-16,28,30-32H,17-20H2,(H,43,46)/t28-,30+,31+,32-,37-/m0/s1.
What are the key properties of CID 70871806?
CID 70871806 has a molecular weight of 677.55 g/mol, XLogP of 8.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70871806 is sourced from PubChem (CID 70871806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).