5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione

C24H20ClF3N2O2 — CID 153372849

IUPAC5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CC=C(c3ccc(C(F)(F)F)c(Cl)c3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H20ClF3N2O2/c25-20-13-17(10-11-19(20)24(26,27)28)15-6-8-16(9-7-15)21-18(22(31)30-23(32)29-21)12-14-4-2-1-3-5-14/h1-6,10-11,13,16H,7-9,12H2,(H2,29,30,31,32)
InChIKeyFXTAZFHOOOYBAP-UHFFFAOYSA-N
MW460.88 g/mol
LogP5.68
Rot. Bonds4

About 5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione

5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 153372849) has the molecular formula C24H20ClF3N2O2 and a molecular weight of 460.88 g/mol. Its IUPAC name is 5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID153372849
Molecular FormulaC24H20ClF3N2O2
Molecular Weight460.88 g/mol
Exact Mass460.12
IUPAC Name5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CC=C(c3ccc(C(F)(F)F)c(Cl)c3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H20ClF3N2O2/c25-20-13-17(10-11-19(20)24(26,27)28)15-6-8-16(9-7-15)21-18(22(31)30-23(32)29-21)12-14-4-2-1-3-5-14/h1-6,10-11,13,16H,7-9,12H2,(H2,29,30,31,32)
InChIKeyFXTAZFHOOOYBAP-UHFFFAOYSA-N
XLogP5.68
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.88
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione (CID 153372849) is 5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(C2CC=C(c3ccc(C(F)(F)F)c(Cl)c3)CC2)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is FXTAZFHOOOYBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O2/c25-20-13-17(10-11-19(20)24(26,27)28)15-6-8-16(9-7-15)21-18(22(31)30-23(32)29-21)12-14-4-2-1-3-5-14/h1-6,10-11,13,16H,7-9,12H2,(H2,29,30,31,32).
What are the key properties of 5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 460.88 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-[4-[3-chloro-4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 153372849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).