1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea

C19H15ClF3N5O2 — CID 136964919

IUPAC1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C19H15ClF3N5O2/c1-24-17(29)25-9-10-2-7-14(20)13(8-10)16-26-15(27-18(30)28-16)11-3-5-12(6-4-11)19(21,22)23/h2-8H,9H2,1H3,(H2,24,25,29)(H,26,27,28,30)
InChIKeyJETZYUBLKHVZBU-UHFFFAOYSA-N
MW437.81 g/mol
LogP3.60
Rot. Bonds4

About 1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea

1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea (PubChem CID 136964919) has the molecular formula C19H15ClF3N5O2 and a molecular weight of 437.81 g/mol. Its IUPAC name is 1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea
PubChem CID136964919
Molecular FormulaC19H15ClF3N5O2
Molecular Weight437.81 g/mol
Exact Mass437.09
IUPAC Name1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C19H15ClF3N5O2/c1-24-17(29)25-9-10-2-7-14(20)13(8-10)16-26-15(27-18(30)28-16)11-3-5-12(6-4-11)19(21,22)23/h2-8H,9H2,1H3,(H2,24,25,29)(H,26,27,28,30)
InChIKeyJETZYUBLKHVZBU-UHFFFAOYSA-N
XLogP3.60
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea?
The IUPAC name of 1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea (CID 136964919) is 1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea?
The canonical SMILES for 1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea is CNC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea?
The InChIKey is JETZYUBLKHVZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O2/c1-24-17(29)25-9-10-2-7-14(20)13(8-10)16-26-15(27-18(30)28-16)11-3-5-12(6-4-11)19(21,22)23/h2-8H,9H2,1H3,(H2,24,25,29)(H,26,27,28,30).
What are the key properties of 1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea?
1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea has a molecular weight of 437.81 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea is sourced from PubChem (CID 136964919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).