N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

C20H24F3N3O2S — CID 43027459

IUPACN-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCC(Sc1ccc(C(F)(F)F)cn1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24F3N3O2S/c1-11(29-16-3-2-15(10-24-16)20(21,22)23)17(27)25-18(28)26-19-7-12-4-13(8-19)6-14(5-12)9-19/h2-3,10-14H,4-9H2,1H3,(H2,25,26,27,28)
InChIKeyGQDIVVZSIPPLKD-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.38
Rot. Bonds4

About N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 43027459) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID43027459
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC NameN-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCC(Sc1ccc(C(F)(F)F)cn1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24F3N3O2S/c1-11(29-16-3-2-15(10-24-16)20(21,22)23)17(27)25-18(28)26-19-7-12-4-13(8-19)6-14(5-12)9-19/h2-3,10-14H,4-9H2,1H3,(H2,25,26,27,28)
InChIKeyGQDIVVZSIPPLKD-UHFFFAOYSA-N
XLogP4.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide
CID 31587532
(2R)-N-cyclopropyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 95900158
N-cyclopentyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 51184992
(2S)-N-(1-adamantylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 39795457
N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 47145329
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 33019286
N-(3-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 46658841
1-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43426391
N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 55368281
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 43018016
N-(3-cyanophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 78797006
N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43026115

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (CID 43027459) is N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is CC(Sc1ccc(C(F)(F)F)cn1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is GQDIVVZSIPPLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-11(29-16-3-2-15(10-24-16)20(21,22)23)17(27)25-18(28)26-19-7-12-4-13(8-19)6-14(5-12)9-19/h2-3,10-14H,4-9H2,1H3,(H2,25,26,27,28).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 427.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 43027459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).