N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide

C16H22F3N5O2S — CID 91631518

IUPACN-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide
SMILESCSCCC(NC(C)=O)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C16H22F3N5O2S/c1-11(25)22-12(3-8-27-2)15(26)24-6-4-23(5-7-24)14-9-13(16(17,18)19)20-10-21-14/h9-10,12H,3-8H2,1-2H3,(H,22,25)
InChIKeyCYKYNVQYQKEKMI-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.40
Rot. Bonds6

About N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide

N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide (PubChem CID 91631518) has the molecular formula C16H22F3N5O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide
PubChem CID91631518
Molecular FormulaC16H22F3N5O2S
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide
SMILESCSCCC(NC(C)=O)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C16H22F3N5O2S/c1-11(25)22-12(3-8-27-2)15(26)24-6-4-23(5-7-24)14-9-13(16(17,18)19)20-10-21-14/h9-10,12H,3-8H2,1-2H3,(H,22,25)
InChIKeyCYKYNVQYQKEKMI-UHFFFAOYSA-N
XLogP1.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Ethyl-4-(6-methylpyrimidin-4-yl)piperazin-2-one
CID 75379309
2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)-N-(1-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperidin-4-yl)acetamide
CID 91631441
2-acetamido-N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}acetamide
CID 91631455
2-(Cyclopentylthio)-1-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)ethanone
CID 91631487
5,6-dimethyl-3-(2-oxo-2-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)ethyl)pyrimidin-4(3H)-one
CID 91631513
4-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazine-1-carbonyl)-1H-imidazol-2(3H)-one
CID 91631516
(3S)-4-(4-amino-6-methylpyrimidin-2-yl)-3-ethylpiperazin-2-one
CID 129560868
1-Methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea
CID 58712492
[(2R)-4-propan-2-ylpiperazin-2-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 67158092
N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]propanamide
CID 67953872
(R)-3-isopropyl-4-(4-(trifluoromethyl)pyrimidin-2-yl)piperazin-2-one
CID 89814804
3-Propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one
CID 89814805

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide (CID 91631518) is N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide is CSCCC(NC(C)=O)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide?
The InChIKey is CYKYNVQYQKEKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O2S/c1-11(25)22-12(3-8-27-2)15(26)24-6-4-23(5-7-24)14-9-13(16(17,18)19)20-10-21-14/h9-10,12H,3-8H2,1-2H3,(H,22,25).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide?
N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide has a molecular weight of 405.45 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 91631518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).