2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one

C22H17F3N2O2S — CID 146877616

IUPAC2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one
SMILESO=C(CC1(c2ccc(SC(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C22H17F3N2O2S/c23-22(24,25)30-16-8-6-15(7-9-16)21(10-11-21)13-18(28)17-12-19(29)27-20(26-17)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,26,27,29)
InChIKeySQVFTCXZDLMNOC-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.35
Rot. Bonds6

About 2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one

2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one (PubChem CID 146877616) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one
PubChem CID146877616
Molecular FormulaC22H17F3N2O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC Name2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one
SMILESO=C(CC1(c2ccc(SC(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C22H17F3N2O2S/c23-22(24,25)30-16-8-6-15(7-9-16)21(10-11-21)13-18(28)17-12-19(29)27-20(26-17)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,26,27,29)
InChIKeySQVFTCXZDLMNOC-UHFFFAOYSA-N
XLogP5.35
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one (CID 146877616) is 2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one is O=C(CC1(c2ccc(SC(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one?
The InChIKey is SQVFTCXZDLMNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/c23-22(24,25)30-16-8-6-15(7-9-16)21(10-11-21)13-18(28)17-12-19(29)27-20(26-17)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,26,27,29).
What are the key properties of 2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one?
2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one has a molecular weight of 430.45 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 146877616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).