1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione

C20H20ClF3N4O3 — CID 76821023

IUPAC1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(Cl)cc2)C(=O)N1CCCO
InChIInChI=1S/C20H20ClF3N4O3/c21-15-7-5-13(6-8-15)12-28-17(26-18(30)27(19(28)31)9-2-10-29)25-16-4-1-3-14(11-16)20(22,23)24/h1,3-8,11,17,25,29H,2,9-10,12H2,(H,26,30)
InChIKeyQJSVZVWBYPOYJC-UHFFFAOYSA-N
MW456.85 g/mol
LogP4.08
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione

1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (PubChem CID 76821023) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
PubChem CID76821023
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(Cl)cc2)C(=O)N1CCCO
InChIInChI=1S/C20H20ClF3N4O3/c21-15-7-5-13(6-8-15)12-28-17(26-18(30)27(19(28)31)9-2-10-29)25-16-4-1-3-14(11-16)20(22,23)24/h1,3-8,11,17,25,29H,2,9-10,12H2,(H,26,30)
InChIKeyQJSVZVWBYPOYJC-UHFFFAOYSA-N
XLogP4.08
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (CID 76821023) is 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is O=C1NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(Cl)cc2)C(=O)N1CCCO.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The InChIKey is QJSVZVWBYPOYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c21-15-7-5-13(6-8-15)12-28-17(26-18(30)27(19(28)31)9-2-10-29)25-16-4-1-3-14(11-16)20(22,23)24/h1,3-8,11,17,25,29H,2,9-10,12H2,(H,26,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione has a molecular weight of 456.85 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).