CID 71020652

C30H32Cl2FN3O4 — CID 71020652

IUPAC—
SMILESO=C(O)C1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C30H32Cl2FN3O4/c31-17-9-12-20-22(15-17)35-28(40)30(20)23(19-5-4-6-21(32)24(19)33)25(36-29(30)13-2-1-3-14-29)26(37)34-18-10-7-16(8-11-18)27(38)39/h4-6,9,12,15-16,18,23,25,36H,1-3,7-8,10-11,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t16?,18?,23-,25+,30+/m0/s1
InChIKeyXIKFXEUSDBQREV-SJJRRZJRSA-N
MW588.51 g/mol
LogP5.54
Rot. Bonds4

About CID 71020652

CID 71020652 (PubChem CID 71020652) has the molecular formula C30H32Cl2FN3O4 and a molecular weight of 588.51 g/mol.

Molecular Properties

Compound NameCID 71020652
PubChem CID71020652
Molecular FormulaC30H32Cl2FN3O4
Molecular Weight588.51 g/mol
Exact Mass587.18
IUPAC Name—
SMILESO=C(O)C1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C30H32Cl2FN3O4/c31-17-9-12-20-22(15-17)35-28(40)30(20)23(19-5-4-6-21(32)24(19)33)25(36-29(30)13-2-1-3-14-29)26(37)34-18-10-7-16(8-11-18)27(38)39/h4-6,9,12,15-16,18,23,25,36H,1-3,7-8,10-11,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t16?,18?,23-,25+,30+/m0/s1
InChIKeyXIKFXEUSDBQREV-SJJRRZJRSA-N
XLogP5.54
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 71020652?
The IUPAC name of CID 71020652 (CID 71020652) is not available.
What is the SMILES notation for CID 71020652?
The canonical SMILES for CID 71020652 is O=C(O)C1CCC(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 71020652?
The InChIKey is XIKFXEUSDBQREV-SJJRRZJRSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O4/c31-17-9-12-20-22(15-17)35-28(40)30(20)23(19-5-4-6-21(32)24(19)33)25(36-29(30)13-2-1-3-14-29)26(37)34-18-10-7-16(8-11-18)27(38)39/h4-6,9,12,15-16,18,23,25,36H,1-3,7-8,10-11,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t16?,18?,23-,25+,30+/m0/s1.
What are the key properties of CID 71020652?
CID 71020652 has a molecular weight of 588.51 g/mol, XLogP of 5.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71020652 is sourced from PubChem (CID 71020652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).