CID 71020668

C31H28Cl2FN3O4 — CID 71020668

IUPAC—
SMILESO=C(O)c1ccc(CNC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C31H28Cl2FN3O4/c32-19-11-12-21-23(15-19)36-29(41)31(21)24(20-5-4-6-22(33)25(20)34)26(37-30(31)13-2-1-3-14-30)27(38)35-16-17-7-9-18(10-8-17)28(39)40/h4-12,15,24,26,37H,1-3,13-14,16H2,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1
InChIKeyYGDUAQBHMIIUNT-UZXRVZLOSA-N
MW596.49 g/mol
LogP5.80
Rot. Bonds5

About CID 71020668

CID 71020668 (PubChem CID 71020668) has the molecular formula C31H28Cl2FN3O4 and a molecular weight of 596.49 g/mol.

Molecular Properties

Compound NameCID 71020668
PubChem CID71020668
Molecular FormulaC31H28Cl2FN3O4
Molecular Weight596.49 g/mol
Exact Mass595.14
IUPAC Name—
SMILESO=C(O)c1ccc(CNC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C31H28Cl2FN3O4/c32-19-11-12-21-23(15-19)36-29(41)31(21)24(20-5-4-6-22(33)25(20)34)26(37-30(31)13-2-1-3-14-30)27(38)35-16-17-7-9-18(10-8-17)28(39)40/h4-12,15,24,26,37H,1-3,13-14,16H2,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1
InChIKeyYGDUAQBHMIIUNT-UZXRVZLOSA-N
XLogP5.80
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 ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 71020668?
The IUPAC name of CID 71020668 (CID 71020668) is not available.
What is the SMILES notation for CID 71020668?
The canonical SMILES for CID 71020668 is O=C(O)c1ccc(CNC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.
What is the InChIKey of CID 71020668?
The InChIKey is YGDUAQBHMIIUNT-UZXRVZLOSA-N. The full InChI is InChI=1S/C31H28Cl2FN3O4/c32-19-11-12-21-23(15-19)36-29(41)31(21)24(20-5-4-6-22(33)25(20)34)26(37-30(31)13-2-1-3-14-30)27(38)35-16-17-7-9-18(10-8-17)28(39)40/h4-12,15,24,26,37H,1-3,13-14,16H2,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1.
What are the key properties of CID 71020668?
CID 71020668 has a molecular weight of 596.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71020668 is sourced from PubChem (CID 71020668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).