CID 71020646

C31H28Cl2FN3O4 — CID 71020646

IUPAC—
SMILESO=C(O)Cc1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C31H28Cl2FN3O4/c32-18-9-12-21-23(16-18)36-29(41)31(21)25(20-5-4-6-22(33)26(20)34)27(37-30(31)13-2-1-3-14-30)28(40)35-19-10-7-17(8-11-19)15-24(38)39/h4-12,16,25,27,37H,1-3,13-15H2,(H,35,40)(H,36,41)(H,38,39)/t25-,27+,31+/m0/s1
InChIKeyKEDAFUYHQHKNJJ-ZRLKGHKBSA-N
MW596.49 g/mol
LogP6.05
Rot. Bonds5

About CID 71020646

CID 71020646 (PubChem CID 71020646) has the molecular formula C31H28Cl2FN3O4 and a molecular weight of 596.49 g/mol.

Molecular Properties

Compound NameCID 71020646
PubChem CID71020646
Molecular FormulaC31H28Cl2FN3O4
Molecular Weight596.49 g/mol
Exact Mass595.14
IUPAC Name—
SMILESO=C(O)Cc1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C31H28Cl2FN3O4/c32-18-9-12-21-23(16-18)36-29(41)31(21)25(20-5-4-6-22(33)26(20)34)27(37-30(31)13-2-1-3-14-30)28(40)35-19-10-7-17(8-11-19)15-24(38)39/h4-12,16,25,27,37H,1-3,13-15H2,(H,35,40)(H,36,41)(H,38,39)/t25-,27+,31+/m0/s1
InChIKeyKEDAFUYHQHKNJJ-ZRLKGHKBSA-N
XLogP6.05
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.49
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 71020646?
The IUPAC name of CID 71020646 (CID 71020646) is not available.
What is the SMILES notation for CID 71020646?
The canonical SMILES for CID 71020646 is O=C(O)Cc1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.
What is the InChIKey of CID 71020646?
The InChIKey is KEDAFUYHQHKNJJ-ZRLKGHKBSA-N. The full InChI is InChI=1S/C31H28Cl2FN3O4/c32-18-9-12-21-23(16-18)36-29(41)31(21)25(20-5-4-6-22(33)26(20)34)27(37-30(31)13-2-1-3-14-30)28(40)35-19-10-7-17(8-11-19)15-24(38)39/h4-12,16,25,27,37H,1-3,13-15H2,(H,35,40)(H,36,41)(H,38,39)/t25-,27+,31+/m0/s1.
What are the key properties of CID 71020646?
CID 71020646 has a molecular weight of 596.49 g/mol, XLogP of 6.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71020646 is sourced from PubChem (CID 71020646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).