CID 161152944

C56H77Cl2F4N5O6 — CID 161152944

IUPAC—
SMILESCC1=N[C@@]2(C(=O)N1CC(C)(C)F)c1cc(CC(=O)C(C)(C)F)ccc1CC21C[C@@H](C)C(O)[C@@H](C)C1.C[C@@H]1CC2(Cc3ccc(CC(=O)C(C)(C)F)cc3[C@]23N=C(N)N(CC(C)(C)F)C3=O)C[C@H](C)C1O.ClCCl
InChIInChI=1S/C28H38F2N2O3.C27H37F2N3O3.CH2Cl2/c1-16-12-27(13-17(2)23(16)34)14-20-9-8-19(11-22(33)26(6,7)30)10-21(20)28(27)24(35)32(18(3)31-28)15-25(4,5)29;1-15-11-26(12-16(2)21(15)34)13-18-8-7-17(10-20(33)25(5,6)29)9-19(18)27(26)22(35)32(23(30)31-27)14-24(3,4)28;2-1-3/h8-10,16-17,23,34H,11-15H2,1-7H3;7-9,15-16,21,34H,10-14H2,1-6H3,(H2,30,31);1H2/t16-,17+,23?,27?,28-;15-,16+,21?,26?,27-;/m11./s1
InChIKeyUOXOQLVVINBVRZ-XXZHUQMYSA-N
MW1063.16 g/mol
LogP9.76
Rot. Bonds10

About CID 161152944

CID 161152944 (PubChem CID 161152944) has the molecular formula C56H77Cl2F4N5O6 and a molecular weight of 1063.16 g/mol.

Molecular Properties

Compound NameCID 161152944
PubChem CID161152944
Molecular FormulaC56H77Cl2F4N5O6
Molecular Weight1063.16 g/mol
Exact Mass1061.52
IUPAC Name—
SMILESCC1=N[C@@]2(C(=O)N1CC(C)(C)F)c1cc(CC(=O)C(C)(C)F)ccc1CC21C[C@@H](C)C(O)[C@@H](C)C1.C[C@@H]1CC2(Cc3ccc(CC(=O)C(C)(C)F)cc3[C@]23N=C(N)N(CC(C)(C)F)C3=O)C[C@H](C)C1O.ClCCl
InChIInChI=1S/C28H38F2N2O3.C27H37F2N3O3.CH2Cl2/c1-16-12-27(13-17(2)23(16)34)14-20-9-8-19(11-22(33)26(6,7)30)10-21(20)28(27)24(35)32(18(3)31-28)15-25(4,5)29;1-15-11-26(12-16(2)21(15)34)13-18-8-7-17(10-20(33)25(5,6)29)9-19(18)27(26)22(35)32(23(30)31-27)14-24(3,4)28;2-1-3/h8-10,16-17,23,34H,11-15H2,1-7H3;7-9,15-16,21,34H,10-14H2,1-6H3,(H2,30,31);1H2/t16-,17+,23?,27?,28-;15-,16+,21?,26?,27-;/m11./s1
InChIKeyUOXOQLVVINBVRZ-XXZHUQMYSA-N
XLogP9.76
TPSA165.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.16
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161152944?
The IUPAC name of CID 161152944 (CID 161152944) is not available.
What is the SMILES notation for CID 161152944?
The canonical SMILES for CID 161152944 is CC1=N[C@@]2(C(=O)N1CC(C)(C)F)c1cc(CC(=O)C(C)(C)F)ccc1CC21C[C@@H](C)C(O)[C@@H](C)C1.C[C@@H]1CC2(Cc3ccc(CC(=O)C(C)(C)F)cc3[C@]23N=C(N)N(CC(C)(C)F)C3=O)C[C@H](C)C1O.ClCCl.
What is the InChIKey of CID 161152944?
The InChIKey is UOXOQLVVINBVRZ-XXZHUQMYSA-N. The full InChI is InChI=1S/C28H38F2N2O3.C27H37F2N3O3.CH2Cl2/c1-16-12-27(13-17(2)23(16)34)14-20-9-8-19(11-22(33)26(6,7)30)10-21(20)28(27)24(35)32(18(3)31-28)15-25(4,5)29;1-15-11-26(12-16(2)21(15)34)13-18-8-7-17(10-20(33)25(5,6)29)9-19(18)27(26)22(35)32(23(30)31-27)14-24(3,4)28;2-1-3/h8-10,16-17,23,34H,11-15H2,1-7H3;7-9,15-16,21,34H,10-14H2,1-6H3,(H2,30,31);1H2/t16-,17+,23?,27?,28-;15-,16+,21?,26?,27-;/m11./s1.
What are the key properties of CID 161152944?
CID 161152944 has a molecular weight of 1063.16 g/mol, XLogP of 9.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161152944 is sourced from PubChem (CID 161152944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).