N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide

C10H14Cl6N4O2 — CID 76958583

IUPACN-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide
SMILESO=CN[C@H](N1CCN([C@H](NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/t7-,8+
InChIKeyRROQIUMZODEXOR-OCAPTIKFSA-N
MW434.97 g/mol
LogP1.49
Rot. Bonds6

About N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide

N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide (PubChem CID 76958583) has the molecular formula C10H14Cl6N4O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide
PubChem CID76958583
Molecular FormulaC10H14Cl6N4O2
Molecular Weight434.97 g/mol
Exact Mass431.92
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide
SMILESO=CN[C@H](N1CCN([C@H](NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/t7-,8+
InChIKeyRROQIUMZODEXOR-OCAPTIKFSA-N
XLogP1.49
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide (CID 76958583) is N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide is O=CN[C@H](N1CCN([C@H](NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide?
The InChIKey is RROQIUMZODEXOR-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/t7-,8+.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide?
N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide has a molecular weight of 434.97 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide is sourced from PubChem (CID 76958583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).