CID 159561133

C33H39Cl2FN2O3 — CID 159561133

IUPAC—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)CC1CCC(CO)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21
InChIInChI=1S/C33H39Cl2FN2O3/c1-31(2)12-14-32(15-13-31)17-22(25(40)16-19-6-8-20(18-39)9-7-19)27(21-4-3-5-24(34)28(21)36)33(32)23-10-11-26(35)37-29(23)38-30(33)41/h3-5,10-11,19-20,22,27,39H,6-9,12-18H2,1-2H3,(H,37,38,41)/t19?,20?,22-,27-,33+/m0/s1
InChIKeyPWMJYCBNCGVOAZ-POHRWPANSA-N
MW601.59 g/mol
LogP7.87
Rot. Bonds5

About CID 159561133

CID 159561133 (PubChem CID 159561133) has the molecular formula C33H39Cl2FN2O3 and a molecular weight of 601.59 g/mol.

Molecular Properties

Compound NameCID 159561133
PubChem CID159561133
Molecular FormulaC33H39Cl2FN2O3
Molecular Weight601.59 g/mol
Exact Mass600.23
IUPAC Name—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)CC1CCC(CO)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21
InChIInChI=1S/C33H39Cl2FN2O3/c1-31(2)12-14-32(15-13-31)17-22(25(40)16-19-6-8-20(18-39)9-7-19)27(21-4-3-5-24(34)28(21)36)33(32)23-10-11-26(35)37-29(23)38-30(33)41/h3-5,10-11,19-20,22,27,39H,6-9,12-18H2,1-2H3,(H,37,38,41)/t19?,20?,22-,27-,33+/m0/s1
InChIKeyPWMJYCBNCGVOAZ-POHRWPANSA-N
XLogP7.87
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159561133?
The IUPAC name of CID 159561133 (CID 159561133) is not available.
What is the SMILES notation for CID 159561133?
The canonical SMILES for CID 159561133 is CC1(C)CCC2(CC1)C[C@@H](C(=O)CC1CCC(CO)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.
What is the InChIKey of CID 159561133?
The InChIKey is PWMJYCBNCGVOAZ-POHRWPANSA-N. The full InChI is InChI=1S/C33H39Cl2FN2O3/c1-31(2)12-14-32(15-13-31)17-22(25(40)16-19-6-8-20(18-39)9-7-19)27(21-4-3-5-24(34)28(21)36)33(32)23-10-11-26(35)37-29(23)38-30(33)41/h3-5,10-11,19-20,22,27,39H,6-9,12-18H2,1-2H3,(H,37,38,41)/t19?,20?,22-,27-,33+/m0/s1.
What are the key properties of CID 159561133?
CID 159561133 has a molecular weight of 601.59 g/mol, XLogP of 7.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159561133 is sourced from PubChem (CID 159561133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).