CID 159194319

C43H52BCl2F6N9O3 — CID 159194319

IUPAC—
SMILESCC(C)C1CN(C(=O)CC2CC(F)(F)C2)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.NC1CC(F)(F)C1.[B]C
InChIInChI=1S/C22H24ClF3N4O2.C16H18ClFN4O.C4H7F2N.CH3B/c1-11(2)16-9-29(18(31)5-12-7-22(25,26)8-12)10-17-19(21(27)32)20(28-30(16)17)13-3-4-15(24)14(23)6-13;1-8(2)12-6-20-7-13-14(16(19)23)15(21-22(12)13)9-3-4-11(18)10(17)5-9;5-4(6)1-3(7)2-4;1-2/h3-4,6,11-12,16H,5,7-10H2,1-2H3,(H2,27,32);3-5,8,12,20H,6-7H2,1-2H3,(H2,19,23);3H,1-2,7H2;1H3
InChIKeyUUTVWUDYPOGCNK-UHFFFAOYSA-N
MW938.65 g/mol
LogP8.10
Rot. Bonds8

About CID 159194319

CID 159194319 (PubChem CID 159194319) has the molecular formula C43H52BCl2F6N9O3 and a molecular weight of 938.65 g/mol.

Molecular Properties

Compound NameCID 159194319
PubChem CID159194319
Molecular FormulaC43H52BCl2F6N9O3
Molecular Weight938.65 g/mol
Exact Mass937.36
IUPAC Name—
SMILESCC(C)C1CN(C(=O)CC2CC(F)(F)C2)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.NC1CC(F)(F)C1.[B]C
InChIInChI=1S/C22H24ClF3N4O2.C16H18ClFN4O.C4H7F2N.CH3B/c1-11(2)16-9-29(18(31)5-12-7-22(25,26)8-12)10-17-19(21(27)32)20(28-30(16)17)13-3-4-15(24)14(23)6-13;1-8(2)12-6-20-7-13-14(16(19)23)15(21-22(12)13)9-3-4-11(18)10(17)5-9;5-4(6)1-3(7)2-4;1-2/h3-4,6,11-12,16H,5,7-10H2,1-2H3,(H2,27,32);3-5,8,12,20H,6-7H2,1-2H3,(H2,19,23);3H,1-2,7H2;1H3
InChIKeyUUTVWUDYPOGCNK-UHFFFAOYSA-N
XLogP8.10
TPSA180.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.65
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159194319?
The IUPAC name of CID 159194319 (CID 159194319) is not available.
What is the SMILES notation for CID 159194319?
The canonical SMILES for CID 159194319 is CC(C)C1CN(C(=O)CC2CC(F)(F)C2)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.NC1CC(F)(F)C1.[B]C.
What is the InChIKey of CID 159194319?
The InChIKey is UUTVWUDYPOGCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2.C16H18ClFN4O.C4H7F2N.CH3B/c1-11(2)16-9-29(18(31)5-12-7-22(25,26)8-12)10-17-19(21(27)32)20(28-30(16)17)13-3-4-15(24)14(23)6-13;1-8(2)12-6-20-7-13-14(16(19)23)15(21-22(12)13)9-3-4-11(18)10(17)5-9;5-4(6)1-3(7)2-4;1-2/h3-4,6,11-12,16H,5,7-10H2,1-2H3,(H2,27,32);3-5,8,12,20H,6-7H2,1-2H3,(H2,19,23);3H,1-2,7H2;1H3.
What are the key properties of CID 159194319?
CID 159194319 has a molecular weight of 938.65 g/mol, XLogP of 8.10, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159194319 is sourced from PubChem (CID 159194319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).