CID 71465717

C30H26Cl2FN3O4 — CID 71465717

IUPAC—
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)C3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C30H26Cl2FN3O4/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/h4-12,15,23,25,36H,1-3,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30?/m0/s1
InChIKeyBIDSEXPFIMKDMF-WZIFAIMSSA-N
MW582.46 g/mol
LogP6.12
Rot. Bonds4

About CID 71465717

CID 71465717 (PubChem CID 71465717) has the molecular formula C30H26Cl2FN3O4 and a molecular weight of 582.46 g/mol.

Molecular Properties

Compound NameCID 71465717
PubChem CID71465717
Molecular FormulaC30H26Cl2FN3O4
Molecular Weight582.46 g/mol
Exact Mass581.13
IUPAC Name—
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)C3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C30H26Cl2FN3O4/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/h4-12,15,23,25,36H,1-3,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30?/m0/s1
InChIKeyBIDSEXPFIMKDMF-WZIFAIMSSA-N
XLogP6.12
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 71465717?
The IUPAC name of CID 71465717 (CID 71465717) is not available.
What is the SMILES notation for CID 71465717?
The canonical SMILES for CID 71465717 is O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)C3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.
What is the InChIKey of CID 71465717?
The InChIKey is BIDSEXPFIMKDMF-WZIFAIMSSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O4/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/h4-12,15,23,25,36H,1-3,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30?/m0/s1.
What are the key properties of CID 71465717?
CID 71465717 has a molecular weight of 582.46 g/mol, XLogP of 6.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71465717 is sourced from PubChem (CID 71465717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).