N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C15H17F3N4OS — CID 43044530

IUPACN-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C15H17F3N4OS/c1-10(12(23)22-14(9-19)6-3-2-4-7-14)24-13-20-8-5-11(21-13)15(16,17)18/h5,8,10H,2-4,6-7H2,1H3,(H,22,23)
InChIKeyJSECUUDJOYHLRZ-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.32
Rot. Bonds4

About N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 43044530) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID43044530
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC NameN-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C15H17F3N4OS/c1-10(12(23)22-14(9-19)6-3-2-4-7-14)24-13-20-8-5-11(21-13)15(16,17)18/h5,8,10H,2-4,6-7H2,1H3,(H,22,23)
InChIKeyJSECUUDJOYHLRZ-UHFFFAOYSA-N
XLogP3.32
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 4819460
N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]acetamide
CID 172435050
N-cyclooctyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 33589657
N-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 45776025
N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 47019972
N-(cyclohexylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158485
N-tert-butyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158503
N-[1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158505
N-(2-methylcyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158506
N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158510
N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158528
N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 18158533

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 43044530) is N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CC(Sc1nccc(C(F)(F)F)n1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is JSECUUDJOYHLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4OS/c1-10(12(23)22-14(9-19)6-3-2-4-7-14)24-13-20-8-5-11(21-13)15(16,17)18/h5,8,10H,2-4,6-7H2,1H3,(H,22,23).
What are the key properties of N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 358.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 43044530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).