CID 162164954

C70H80Cl4F2N6O7 — CID 162164954

IUPAC—
SMILESCCN1[C@@H](C(=O)NC23CCC(C(=O)OC)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.CCN1[C@@H](C(=O)NC23CCC(C(C)=O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C35H40Cl2FN3O4.C35H40Cl2FN3O3/c1-3-41-28(29(42)40-33-17-14-32(15-18-33,16-19-33)31(44)45-2)26(22-8-7-9-24(37)27(22)38)35(34(41)12-5-4-6-13-34)23-11-10-21(36)20-25(23)39-30(35)43;1-3-41-29(30(43)40-33-17-14-32(15-18-33,16-19-33)21(2)42)27(23-8-7-9-25(37)28(23)38)35(34(41)12-5-4-6-13-34)24-11-10-22(36)20-26(24)39-31(35)44/h7-11,20,26,28H,3-6,12-19H2,1-2H3,(H,39,43)(H,40,42);7-11,20,27,29H,3-6,12-19H2,1-2H3,(H,39,44)(H,40,43)/t26-,28+,32?,33?,35+;27-,29+,32?,33?,35+/m00/s1
InChIKeyZMZNQIZVJGRCPH-ILTDEWLJSA-N
MW1297.25 g/mol
LogP14.21
Rot. Bonds10

About CID 162164954

CID 162164954 (PubChem CID 162164954) has the molecular formula C70H80Cl4F2N6O7 and a molecular weight of 1297.25 g/mol.

Molecular Properties

Compound NameCID 162164954
PubChem CID162164954
Molecular FormulaC70H80Cl4F2N6O7
Molecular Weight1297.25 g/mol
Exact Mass1294.48
IUPAC Name—
SMILESCCN1[C@@H](C(=O)NC23CCC(C(=O)OC)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.CCN1[C@@H](C(=O)NC23CCC(C(C)=O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C35H40Cl2FN3O4.C35H40Cl2FN3O3/c1-3-41-28(29(42)40-33-17-14-32(15-18-33,16-19-33)31(44)45-2)26(22-8-7-9-24(37)27(22)38)35(34(41)12-5-4-6-13-34)23-11-10-21(36)20-25(23)39-30(35)43;1-3-41-29(30(43)40-33-17-14-32(15-18-33,16-19-33)21(2)42)27(23-8-7-9-25(37)28(23)38)35(34(41)12-5-4-6-13-34)24-11-10-22(36)20-26(24)39-31(35)44/h7-11,20,26,28H,3-6,12-19H2,1-2H3,(H,39,43)(H,40,42);7-11,20,27,29H,3-6,12-19H2,1-2H3,(H,39,44)(H,40,43)/t26-,28+,32?,33?,35+;27-,29+,32?,33?,35+/m00/s1
InChIKeyZMZNQIZVJGRCPH-ILTDEWLJSA-N
XLogP14.21
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.25
LogP ≤ 514.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 162164954?
The IUPAC name of CID 162164954 (CID 162164954) is not available.
What is the SMILES notation for CID 162164954?
The canonical SMILES for CID 162164954 is CCN1[C@@H](C(=O)NC23CCC(C(=O)OC)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.CCN1[C@@H](C(=O)NC23CCC(C(C)=O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.
What is the InChIKey of CID 162164954?
The InChIKey is ZMZNQIZVJGRCPH-ILTDEWLJSA-N. The full InChI is InChI=1S/C35H40Cl2FN3O4.C35H40Cl2FN3O3/c1-3-41-28(29(42)40-33-17-14-32(15-18-33,16-19-33)31(44)45-2)26(22-8-7-9-24(37)27(22)38)35(34(41)12-5-4-6-13-34)23-11-10-21(36)20-25(23)39-30(35)43;1-3-41-29(30(43)40-33-17-14-32(15-18-33,16-19-33)21(2)42)27(23-8-7-9-25(37)28(23)38)35(34(41)12-5-4-6-13-34)24-11-10-22(36)20-26(24)39-31(35)44/h7-11,20,26,28H,3-6,12-19H2,1-2H3,(H,39,43)(H,40,42);7-11,20,27,29H,3-6,12-19H2,1-2H3,(H,39,44)(H,40,43)/t26-,28+,32?,33?,35+;27-,29+,32?,33?,35+/m00/s1.
What are the key properties of CID 162164954?
CID 162164954 has a molecular weight of 1297.25 g/mol, XLogP of 14.21, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162164954 is sourced from PubChem (CID 162164954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).