[1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid

C17H15Cl6N5O2 — CID 134261255

IUPAC[1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2nc(-c3ccc(C(Cl)(Cl)Cl)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C17H15Cl6N5O2/c18-16(19,20)10-3-1-9(2-4-10)12-25-13(17(21,22)23)27-14(26-12)28-7-5-11(6-8-28)24-15(29)30/h1-4,11,24H,5-8H2,(H,29,30)
InChIKeyIGUDIUJHCRMVHG-UHFFFAOYSA-N
MW534.06 g/mol
LogP5.43
Rot. Bonds3

About [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid

[1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid (PubChem CID 134261255) has the molecular formula C17H15Cl6N5O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid
PubChem CID134261255
Molecular FormulaC17H15Cl6N5O2
Molecular Weight534.06 g/mol
Exact Mass530.94
IUPAC Name[1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2nc(-c3ccc(C(Cl)(Cl)Cl)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C17H15Cl6N5O2/c18-16(19,20)10-3-1-9(2-4-10)12-25-13(17(21,22)23)27-14(26-12)28-7-5-11(6-8-28)24-15(29)30/h1-4,11,24H,5-8H2,(H,29,30)
InChIKeyIGUDIUJHCRMVHG-UHFFFAOYSA-N
XLogP5.43
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid (CID 134261255) is [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(c2nc(-c3ccc(C(Cl)(Cl)Cl)cc3)nc(C(Cl)(Cl)Cl)n2)CC1.
What is the InChIKey of [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid?
The InChIKey is IGUDIUJHCRMVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl6N5O2/c18-16(19,20)10-3-1-9(2-4-10)12-25-13(17(21,22)23)27-14(26-12)28-7-5-11(6-8-28)24-15(29)30/h1-4,11,24H,5-8H2,(H,29,30).
What are the key properties of [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid?
[1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid has a molecular weight of 534.06 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 134261255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).