1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione

C20H18ClF3N4O2 — CID 58578560

IUPAC1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H18ClF3N4O2/c1-12(2)28-18(29)26-17(25-16-5-3-4-14(10-16)20(22,23)24)27(19(28)30)11-13-6-8-15(21)9-7-13/h3-10,12H,11H2,1-2H3,(H,25,26,29)
InChIKeyUUGKLNMQRWYVRO-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.45
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione (PubChem CID 58578560) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
PubChem CID58578560
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H18ClF3N4O2/c1-12(2)28-18(29)26-17(25-16-5-3-4-14(10-16)20(22,23)24)27(19(28)30)11-13-6-8-15(21)9-7-13/h3-10,12H,11H2,1-2H3,(H,25,26,29)
InChIKeyUUGKLNMQRWYVRO-UHFFFAOYSA-N
XLogP4.45
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione (CID 58578560) is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is UUGKLNMQRWYVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-12(2)28-18(29)26-17(25-16-5-3-4-14(10-16)20(22,23)24)27(19(28)30)11-13-6-8-15(21)9-7-13/h3-10,12H,11H2,1-2H3,(H,25,26,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 438.84 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).