N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

C18H22F3N3O2S — CID 136797618

IUPACN-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22F3N3O2S/c1-9(27-16-22-13(18(19,20)21)5-14(25)23-16)15(26)24-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,9-12H,2-4,6-8H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyKECOAPQHIPPFOO-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.35
Rot. Bonds4

About N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136797618) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID136797618
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC NameN-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22F3N3O2S/c1-9(27-16-22-13(18(19,20)21)5-14(25)23-16)15(26)24-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,9-12H,2-4,6-8H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyKECOAPQHIPPFOO-UHFFFAOYSA-N
XLogP3.35
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
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-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136797618) is N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is CC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is KECOAPQHIPPFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-9(27-16-22-13(18(19,20)21)5-14(25)23-16)15(26)24-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,9-12H,2-4,6-8H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 401.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 136797618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).