2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one

C24H26ClF3N4OS — CID 139479542

IUPAC2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2Cl)[nH]c1=O
InChIInChI=1S/C24H26ClF3N4OS/c1-2-17-18(11-14-7-4-3-5-8-14)29-23(30-22(17)33)34-13-19-20(25)21(32-31-19)15-9-6-10-16(12-15)24(26,27)28/h6,9-10,12,14H,2-5,7-8,11,13H2,1H3,(H,31,32)(H,29,30,33)
InChIKeyYDMMFLKTJAKUIK-UHFFFAOYSA-N
MW511.01 g/mol
LogP6.81
Rot. Bonds7

About 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one

2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 139479542) has the molecular formula C24H26ClF3N4OS and a molecular weight of 511.01 g/mol. Its IUPAC name is 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID139479542
Molecular FormulaC24H26ClF3N4OS
Molecular Weight511.01 g/mol
Exact Mass510.15
IUPAC Name2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2Cl)[nH]c1=O
InChIInChI=1S/C24H26ClF3N4OS/c1-2-17-18(11-14-7-4-3-5-8-14)29-23(30-22(17)33)34-13-19-20(25)21(32-31-19)15-9-6-10-16(12-15)24(26,27)28/h6,9-10,12,14H,2-5,7-8,11,13H2,1H3,(H,31,32)(H,29,30,33)
InChIKeyYDMMFLKTJAKUIK-UHFFFAOYSA-N
XLogP6.81
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.01
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (CID 139479542) is 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2Cl)[nH]c1=O.
What is the InChIKey of 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is YDMMFLKTJAKUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4OS/c1-2-17-18(11-14-7-4-3-5-8-14)29-23(30-22(17)33)34-13-19-20(25)21(32-31-19)15-9-6-10-16(12-15)24(26,27)28/h6,9-10,12,14H,2-5,7-8,11,13H2,1H3,(H,31,32)(H,29,30,33).
What are the key properties of 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 511.01 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).