N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide

C17H17F4N3O2S — CID 136706641

IUPACN-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCC(C)C(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)NCc1ccccc1F
InChIInChI=1S/C17H17F4N3O2S/c1-9(2)14(15(26)22-8-10-5-3-4-6-11(10)18)27-16-23-12(17(19,20)21)7-13(25)24-16/h3-7,9,14H,8H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyRPSWZIYNWIMRAA-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.36
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide

N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 136706641) has the molecular formula C17H17F4N3O2S and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID136706641
Molecular FormulaC17H17F4N3O2S
Molecular Weight403.40 g/mol
Exact Mass403.10
IUPAC NameN-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCC(C)C(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)NCc1ccccc1F
InChIInChI=1S/C17H17F4N3O2S/c1-9(2)14(15(26)22-8-10-5-3-4-6-11(10)18)27-16-23-12(17(19,20)21)7-13(25)24-16/h3-7,9,14H,8H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyRPSWZIYNWIMRAA-UHFFFAOYSA-N
XLogP3.36
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136797556
N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136706622
2-[(2-bromophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 154860302
2-(2-fluorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136740728
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 136706613
3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897168
2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706532
N,N-bis(2-methylpropyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136797616
2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
CID 123230614
N-(2-fluorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684882
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136794905
(2R)-N-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 9142237

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide (CID 136706641) is N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide is CC(C)C(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)NCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is RPSWZIYNWIMRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O2S/c1-9(2)14(15(26)22-8-10-5-3-4-6-11(10)18)27-16-23-12(17(19,20)21)7-13(25)24-16/h3-7,9,14H,8H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 403.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 136706641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).