CID 71023096

C28H30Cl2FN3O4 — CID 71023096

IUPAC—
SMILESO=C(NC1CCC(O)CC1)[C@@H]1NC2(CCOCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C28H30Cl2FN3O4/c29-15-4-9-19-21(14-15)33-26(37)28(19)22(18-2-1-3-20(30)23(18)31)24(34-27(28)10-12-38-13-11-27)25(36)32-16-5-7-17(35)8-6-16/h1-4,9,14,16-17,22,24,34-35H,5-8,10-13H2,(H,32,36)(H,33,37)/t16?,17?,22-,24+,28-/m0/s1
InChIKeyPIRIGUPRWKOENE-IOOCNGBKSA-N
MW562.47 g/mol
LogP4.05
Rot. Bonds3

About CID 71023096

CID 71023096 (PubChem CID 71023096) has the molecular formula C28H30Cl2FN3O4 and a molecular weight of 562.47 g/mol.

Molecular Properties

Compound NameCID 71023096
PubChem CID71023096
Molecular FormulaC28H30Cl2FN3O4
Molecular Weight562.47 g/mol
Exact Mass561.16
IUPAC Name—
SMILESO=C(NC1CCC(O)CC1)[C@@H]1NC2(CCOCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C28H30Cl2FN3O4/c29-15-4-9-19-21(14-15)33-26(37)28(19)22(18-2-1-3-20(30)23(18)31)24(34-27(28)10-12-38-13-11-27)25(36)32-16-5-7-17(35)8-6-16/h1-4,9,14,16-17,22,24,34-35H,5-8,10-13H2,(H,32,36)(H,33,37)/t16?,17?,22-,24+,28-/m0/s1
InChIKeyPIRIGUPRWKOENE-IOOCNGBKSA-N
XLogP4.05
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 71023096?
The IUPAC name of CID 71023096 (CID 71023096) is not available.
What is the SMILES notation for CID 71023096?
The canonical SMILES for CID 71023096 is O=C(NC1CCC(O)CC1)[C@@H]1NC2(CCOCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 71023096?
The InChIKey is PIRIGUPRWKOENE-IOOCNGBKSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O4/c29-15-4-9-19-21(14-15)33-26(37)28(19)22(18-2-1-3-20(30)23(18)31)24(34-27(28)10-12-38-13-11-27)25(36)32-16-5-7-17(35)8-6-16/h1-4,9,14,16-17,22,24,34-35H,5-8,10-13H2,(H,32,36)(H,33,37)/t16?,17?,22-,24+,28-/m0/s1.
What are the key properties of CID 71023096?
CID 71023096 has a molecular weight of 562.47 g/mol, XLogP of 4.05, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71023096 is sourced from PubChem (CID 71023096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).