CID 159950153

C53H70BrF16N7O4 — CID 159950153

IUPAC—
SMILESC.C.C.C.CC(C)(C)OC(=O)N1CC=C(c2ncc(C(F)(F)F)cc2F)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)cc2F)CC1.Fc1cc(C(F)(F)F)cnc1Br.Fc1cc(C(F)(F)F)cnc1C1CCNCC1.[2H][2H]
InChIInChI=1S/C16H20F4N2O2.C16H18F4N2O2.C11H12F4N2.C6H2BrF4N.4CH4.H2/c2*1-15(2,3)24-14(23)22-6-4-10(5-7-22)13-12(17)8-11(9-21-13)16(18,19)20;12-9-5-8(11(13,14)15)6-17-10(9)7-1-3-16-4-2-7;7-5-4(8)1-3(2-12-5)6(9,10)11;;;;;/h8-10H,4-7H2,1-3H3;4,8-9H,5-7H2,1-3H3;5-7,16H,1-4H2;1-2H;4*1H4;1H/i;;;;;;;;1+1D
InChIKeyOBZSZTXBCNFSKL-KABLQHKWSA-N
MW1255.07 g/mol
LogP17.12
Rot. Bonds3

About CID 159950153

CID 159950153 (PubChem CID 159950153) has the molecular formula C53H70BrF16N7O4 and a molecular weight of 1255.07 g/mol.

Molecular Properties

Compound NameCID 159950153
PubChem CID159950153
Molecular FormulaC53H70BrF16N7O4
Molecular Weight1255.07 g/mol
Exact Mass1253.45
IUPAC Name—
SMILESC.C.C.C.CC(C)(C)OC(=O)N1CC=C(c2ncc(C(F)(F)F)cc2F)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)cc2F)CC1.Fc1cc(C(F)(F)F)cnc1Br.Fc1cc(C(F)(F)F)cnc1C1CCNCC1.[2H][2H]
InChIInChI=1S/C16H20F4N2O2.C16H18F4N2O2.C11H12F4N2.C6H2BrF4N.4CH4.H2/c2*1-15(2,3)24-14(23)22-6-4-10(5-7-22)13-12(17)8-11(9-21-13)16(18,19)20;12-9-5-8(11(13,14)15)6-17-10(9)7-1-3-16-4-2-7;7-5-4(8)1-3(2-12-5)6(9,10)11;;;;;/h8-10H,4-7H2,1-3H3;4,8-9H,5-7H2,1-3H3;5-7,16H,1-4H2;1-2H;4*1H4;1H/i;;;;;;;;1+1D
InChIKeyOBZSZTXBCNFSKL-KABLQHKWSA-N
XLogP17.12
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.07
LogP ≤ 517.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 159950153?
The IUPAC name of CID 159950153 (CID 159950153) is not available.
What is the SMILES notation for CID 159950153?
The canonical SMILES for CID 159950153 is C.C.C.C.CC(C)(C)OC(=O)N1CC=C(c2ncc(C(F)(F)F)cc2F)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)cc2F)CC1.Fc1cc(C(F)(F)F)cnc1Br.Fc1cc(C(F)(F)F)cnc1C1CCNCC1.[2H][2H].
What is the InChIKey of CID 159950153?
The InChIKey is OBZSZTXBCNFSKL-KABLQHKWSA-N. The full InChI is InChI=1S/C16H20F4N2O2.C16H18F4N2O2.C11H12F4N2.C6H2BrF4N.4CH4.H2/c2*1-15(2,3)24-14(23)22-6-4-10(5-7-22)13-12(17)8-11(9-21-13)16(18,19)20;12-9-5-8(11(13,14)15)6-17-10(9)7-1-3-16-4-2-7;7-5-4(8)1-3(2-12-5)6(9,10)11;;;;;/h8-10H,4-7H2,1-3H3;4,8-9H,5-7H2,1-3H3;5-7,16H,1-4H2;1-2H;4*1H4;1H/i;;;;;;;;1+1D.
What are the key properties of CID 159950153?
CID 159950153 has a molecular weight of 1255.07 g/mol, XLogP of 17.12, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159950153 is sourced from PubChem (CID 159950153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).