CID 130368951

C33H36Cl2FN3O4 — CID 130368951

IUPAC—
SMILESO=C(NC1CCC2(C(=O)O)CCCC1C2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C33H36Cl2FN3O4/c34-19-9-10-21-24(16-19)38-29(41)33(21)25(20-7-4-8-22(35)26(20)36)27(39-32(33)13-2-1-3-14-32)28(40)37-23-11-15-31(30(42)43)12-5-6-18(23)17-31/h4,7-10,16,18,23,25,27,39H,1-3,5-6,11-15,17H2,(H,37,40)(H,38,41)(H,42,43)/t18?,23?,25-,27+,31?,33+/m0/s1
InChIKeyMZOLVKPQIOMXSP-FNEYWHPLSA-N
MW628.57 g/mol
LogP6.32
Rot. Bonds4

About CID 130368951

CID 130368951 (PubChem CID 130368951) has the molecular formula C33H36Cl2FN3O4 and a molecular weight of 628.57 g/mol.

Molecular Properties

Compound NameCID 130368951
PubChem CID130368951
Molecular FormulaC33H36Cl2FN3O4
Molecular Weight628.57 g/mol
Exact Mass627.21
IUPAC Name—
SMILESO=C(NC1CCC2(C(=O)O)CCCC1C2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C33H36Cl2FN3O4/c34-19-9-10-21-24(16-19)38-29(41)33(21)25(20-7-4-8-22(35)26(20)36)27(39-32(33)13-2-1-3-14-32)28(40)37-23-11-15-31(30(42)43)12-5-6-18(23)17-31/h4,7-10,16,18,23,25,27,39H,1-3,5-6,11-15,17H2,(H,37,40)(H,38,41)(H,42,43)/t18?,23?,25-,27+,31?,33+/m0/s1
InChIKeyMZOLVKPQIOMXSP-FNEYWHPLSA-N
XLogP6.32
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 130368951?
The IUPAC name of CID 130368951 (CID 130368951) is not available.
What is the SMILES notation for CID 130368951?
The canonical SMILES for CID 130368951 is O=C(NC1CCC2(C(=O)O)CCCC1C2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 130368951?
The InChIKey is MZOLVKPQIOMXSP-FNEYWHPLSA-N. The full InChI is InChI=1S/C33H36Cl2FN3O4/c34-19-9-10-21-24(16-19)38-29(41)33(21)25(20-7-4-8-22(35)26(20)36)27(39-32(33)13-2-1-3-14-32)28(40)37-23-11-15-31(30(42)43)12-5-6-18(23)17-31/h4,7-10,16,18,23,25,27,39H,1-3,5-6,11-15,17H2,(H,37,40)(H,38,41)(H,42,43)/t18?,23?,25-,27+,31?,33+/m0/s1.
What are the key properties of CID 130368951?
CID 130368951 has a molecular weight of 628.57 g/mol, XLogP of 6.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 130368951 is sourced from PubChem (CID 130368951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).