CID 71020666

C27H28Cl2FN3O4 — CID 71020666

IUPAC—
SMILESO=C(O)CCCNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C27H28Cl2FN3O4/c28-15-9-10-17-19(14-15)32-25(37)27(17)21(16-6-4-7-18(29)22(16)30)23(24(36)31-13-5-8-20(34)35)33-26(27)11-2-1-3-12-26/h4,6-7,9-10,14,21,23,33H,1-3,5,8,11-13H2,(H,31,36)(H,32,37)(H,34,35)/t21-,23+,27+/m0/s1
InChIKeyFYGISHSSTLYWEA-VBANMALSSA-N
MW548.44 g/mol
LogP4.76
Rot. Bonds6

About CID 71020666

CID 71020666 (PubChem CID 71020666) has the molecular formula C27H28Cl2FN3O4 and a molecular weight of 548.44 g/mol.

Molecular Properties

Compound NameCID 71020666
PubChem CID71020666
Molecular FormulaC27H28Cl2FN3O4
Molecular Weight548.44 g/mol
Exact Mass547.14
IUPAC Name—
SMILESO=C(O)CCCNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C27H28Cl2FN3O4/c28-15-9-10-17-19(14-15)32-25(37)27(17)21(16-6-4-7-18(29)22(16)30)23(24(36)31-13-5-8-20(34)35)33-26(27)11-2-1-3-12-26/h4,6-7,9-10,14,21,23,33H,1-3,5,8,11-13H2,(H,31,36)(H,32,37)(H,34,35)/t21-,23+,27+/m0/s1
InChIKeyFYGISHSSTLYWEA-VBANMALSSA-N
XLogP4.76
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71020666?
The IUPAC name of CID 71020666 (CID 71020666) is not available.
What is the SMILES notation for CID 71020666?
The canonical SMILES for CID 71020666 is O=C(O)CCCNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 71020666?
The InChIKey is FYGISHSSTLYWEA-VBANMALSSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O4/c28-15-9-10-17-19(14-15)32-25(37)27(17)21(16-6-4-7-18(29)22(16)30)23(24(36)31-13-5-8-20(34)35)33-26(27)11-2-1-3-12-26/h4,6-7,9-10,14,21,23,33H,1-3,5,8,11-13H2,(H,31,36)(H,32,37)(H,34,35)/t21-,23+,27+/m0/s1.
What are the key properties of CID 71020666?
CID 71020666 has a molecular weight of 548.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71020666 is sourced from PubChem (CID 71020666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).