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

C16H22F3N3O2S — CID 136706560

IUPACN-cyclohexyl-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)NC1CCCCC1
InChIInChI=1S/C16H22F3N3O2S/c1-9(2)13(14(24)20-10-6-4-3-5-7-10)25-15-21-11(16(17,18)19)8-12(23)22-15/h8-10,13H,3-7H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyIOCQRHHOHRTSIV-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.35
Rot. Bonds5

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

N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 136706560) has the molecular formula C16H22F3N3O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID136706560
Molecular FormulaC16H22F3N3O2S
Molecular Weight377.43 g/mol
Exact Mass377.14
IUPAC NameN-cyclohexyl-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)NC1CCCCC1
InChIInChI=1S/C16H22F3N3O2S/c1-9(2)13(14(24)20-10-6-4-3-5-7-10)25-15-21-11(16(17,18)19)8-12(23)22-15/h8-10,13H,3-7H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyIOCQRHHOHRTSIV-UHFFFAOYSA-N
XLogP3.35
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide (CID 136706560) is N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-cyclohexyl-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)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is IOCQRHHOHRTSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2S/c1-9(2)13(14(24)20-10-6-4-3-5-7-10)25-15-21-11(16(17,18)19)8-12(23)22-15/h8-10,13H,3-7H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 377.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 136706560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).