CID 123763936

C34H38Cl2FN3O4 — CID 123763936

IUPAC—
SMILESCCN1C(C(=O)NC23CCC(C(=O)O)(CC2)CC3)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)
InChIKeyYJCZPJQGFSSFOL-UHFFFAOYSA-N
MW642.60 g/mol
LogP6.81
Rot. Bonds5

About CID 123763936

CID 123763936 (PubChem CID 123763936) has the molecular formula C34H38Cl2FN3O4 and a molecular weight of 642.60 g/mol.

Molecular Properties

Compound NameCID 123763936
PubChem CID123763936
Molecular FormulaC34H38Cl2FN3O4
Molecular Weight642.60 g/mol
Exact Mass641.22
IUPAC Name—
SMILESCCN1C(C(=O)NC23CCC(C(=O)O)(CC2)CC3)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)
InChIKeyYJCZPJQGFSSFOL-UHFFFAOYSA-N
XLogP6.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 123763936?
The IUPAC name of CID 123763936 (CID 123763936) is not available.
What is the SMILES notation for CID 123763936?
The canonical SMILES for CID 123763936 is CCN1C(C(=O)NC23CCC(C(=O)O)(CC2)CC3)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.
What is the InChIKey of CID 123763936?
The InChIKey is YJCZPJQGFSSFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44).
What are the key properties of CID 123763936?
CID 123763936 has a molecular weight of 642.60 g/mol, XLogP of 6.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123763936 is sourced from PubChem (CID 123763936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).