6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one

C24H25F3N2OS — CID 141351279

IUPAC6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one
SMILESO=C1NC(S)NC(C2CCC(c3ccccc3)CC2)=C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2OS/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18,23,28,31H,9-12,14H2,(H,29,30)
InChIKeyCXVYGROKQMVSNC-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.41
Rot. Bonds4

About 6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one

6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one (PubChem CID 141351279) has the molecular formula C24H25F3N2OS and a molecular weight of 446.54 g/mol. Its IUPAC name is 6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one
PubChem CID141351279
Molecular FormulaC24H25F3N2OS
Molecular Weight446.54 g/mol
Exact Mass446.16
IUPAC Name6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one
SMILESO=C1NC(S)NC(C2CCC(c3ccccc3)CC2)=C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2OS/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18,23,28,31H,9-12,14H2,(H,29,30)
InChIKeyCXVYGROKQMVSNC-UHFFFAOYSA-N
XLogP5.41
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one
CID 164816523
1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 175383711
4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
CID 172620796
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 175383767
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
2-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 19012951
(2S,3S)-2-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 67819925
6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridin-2-one
CID 154239731

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one?
The IUPAC name of 6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one (CID 141351279) is 6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one?
The canonical SMILES for 6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one is O=C1NC(S)NC(C2CCC(c3ccccc3)CC2)=C1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one?
The InChIKey is CXVYGROKQMVSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2OS/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18,23,28,31H,9-12,14H2,(H,29,30).
What are the key properties of 6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one?
6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one has a molecular weight of 446.54 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one is sourced from PubChem (CID 141351279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).