CID 42605268

C27H34F9FeN5O8+2 — CID 42605268

IUPAC—
SMILESO=C(NCC(=O)N1CCNCCNCCNCC1)[C]1[CH][CH][CH][CH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H26N5O2.C5H5.3C2HF3O2.Fe/c22-15(13-20-16(23)14-3-1-2-4-14)21-11-9-18-7-5-17-6-8-19-10-12-21;1-2-4-5-3-1;3*3-2(4,5)1(6)7;/h1-4,17-19H,5-13H2,(H,20,23);1-5H;3*(H,6,7);/q;;;;;+2
InChIKeyVRKHLMYYIWOTMW-UHFFFAOYSA-N
MW783.42 g/mol
LogP1.04
Rot. Bonds3

About CID 42605268

CID 42605268 (PubChem CID 42605268) has the molecular formula C27H34F9FeN5O8+2 and a molecular weight of 783.42 g/mol.

Molecular Properties

Compound NameCID 42605268
PubChem CID42605268
Molecular FormulaC27H34F9FeN5O8+2
Molecular Weight783.42 g/mol
Exact Mass783.16
IUPAC Name—
SMILESO=C(NCC(=O)N1CCNCCNCCNCC1)[C]1[CH][CH][CH][CH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H26N5O2.C5H5.3C2HF3O2.Fe/c22-15(13-20-16(23)14-3-1-2-4-14)21-11-9-18-7-5-17-6-8-19-10-12-21;1-2-4-5-3-1;3*3-2(4,5)1(6)7;/h1-4,17-19H,5-13H2,(H,20,23);1-5H;3*(H,6,7);/q;;;;;+2
InChIKeyVRKHLMYYIWOTMW-UHFFFAOYSA-N
XLogP1.04
TPSA197.40 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.42
LogP ≤ 51.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid
CID 159713474
4-chloro-2-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 61177799
2-chloro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 28708781
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-(trifluoromethyl)benzamide
CID 119415885
3-fluoro-5-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 115736842
2-(dimethylamino)-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 172785490
3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454984
3-bromo-5-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 61175305
5-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-2-carboxamide
CID 104639214
2-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 28708758
2-[[2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]acetyl]amino]acetic acid
CID 61408091
2-bromo-6-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 115736847

Frequently Asked Questions

What is the IUPAC name of CID 42605268?
The IUPAC name of CID 42605268 (CID 42605268) is not available.
What is the SMILES notation for CID 42605268?
The canonical SMILES for CID 42605268 is O=C(NCC(=O)N1CCNCCNCCNCC1)[C]1[CH][CH][CH][CH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 42605268?
The InChIKey is VRKHLMYYIWOTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O2.C5H5.3C2HF3O2.Fe/c22-15(13-20-16(23)14-3-1-2-4-14)21-11-9-18-7-5-17-6-8-19-10-12-21;1-2-4-5-3-1;3*3-2(4,5)1(6)7;/h1-4,17-19H,5-13H2,(H,20,23);1-5H;3*(H,6,7);/q;;;;;+2.
What are the key properties of CID 42605268?
CID 42605268 has a molecular weight of 783.42 g/mol, XLogP of 1.04, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42605268 is sourced from PubChem (CID 42605268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).