CID 155514257

C40H40Cl2FN5O5 — CID 155514257

IUPAC—
SMILESO=C1CCC(N2Cc3c(CCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C40H40Cl2FN5O5/c41-23-13-14-27-29(20-23)45-38(53)40(27)32(25-11-7-12-28(42)33(25)43)34(47-39(40)17-3-1-4-18-39)36(51)44-19-5-2-8-22-9-6-10-24-26(22)21-48(37(24)52)30-15-16-31(49)46-35(30)50/h6-7,9-14,20,30,32,34,47H,1-5,8,15-19,21H2,(H,44,51)(H,45,53)(H,46,49,50)/t30?,32-,34+,40+/m0/s1
InChIKeyBARRRGHJVPGEOB-AKXSFRSWSA-N
MW760.69 g/mol
LogP5.68
Rot. Bonds8

About CID 155514257

CID 155514257 (PubChem CID 155514257) has the molecular formula C40H40Cl2FN5O5 and a molecular weight of 760.69 g/mol.

Molecular Properties

Compound NameCID 155514257
PubChem CID155514257
Molecular FormulaC40H40Cl2FN5O5
Molecular Weight760.69 g/mol
Exact Mass759.24
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(CCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C40H40Cl2FN5O5/c41-23-13-14-27-29(20-23)45-38(53)40(27)32(25-11-7-12-28(42)33(25)43)34(47-39(40)17-3-1-4-18-39)36(51)44-19-5-2-8-22-9-6-10-24-26(22)21-48(37(24)52)30-15-16-31(49)46-35(30)50/h6-7,9-14,20,30,32,34,47H,1-5,8,15-19,21H2,(H,44,51)(H,45,53)(H,46,49,50)/t30?,32-,34+,40+/m0/s1
InChIKeyBARRRGHJVPGEOB-AKXSFRSWSA-N
XLogP5.68
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.69
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155514257?
The IUPAC name of CID 155514257 (CID 155514257) is not available.
What is the SMILES notation for CID 155514257?
The canonical SMILES for CID 155514257 is O=C1CCC(N2Cc3c(CCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 155514257?
The InChIKey is BARRRGHJVPGEOB-AKXSFRSWSA-N. The full InChI is InChI=1S/C40H40Cl2FN5O5/c41-23-13-14-27-29(20-23)45-38(53)40(27)32(25-11-7-12-28(42)33(25)43)34(47-39(40)17-3-1-4-18-39)36(51)44-19-5-2-8-22-9-6-10-24-26(22)21-48(37(24)52)30-15-16-31(49)46-35(30)50/h6-7,9-14,20,30,32,34,47H,1-5,8,15-19,21H2,(H,44,51)(H,45,53)(H,46,49,50)/t30?,32-,34+,40+/m0/s1.
What are the key properties of CID 155514257?
CID 155514257 has a molecular weight of 760.69 g/mol, XLogP of 5.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155514257 is sourced from PubChem (CID 155514257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).