N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C19H24F3N3OS — CID 30473059

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1nccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24F3N3OS/c1-11(18-7-12-4-13(8-18)6-14(5-12)9-18)24-16(26)10-27-17-23-3-2-15(25-17)19(20,21)22/h2-3,11-14H,4-10H2,1H3,(H,24,26)/t11-,12?,13?,14?,18?/m1/s1
InChIKeyIDCYKQQMJZXILL-HDPALTEOSA-N
MW399.48 g/mol
LogP4.31
Rot. Bonds5

About N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 30473059) has the molecular formula C19H24F3N3OS and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID30473059
Molecular FormulaC19H24F3N3OS
Molecular Weight399.48 g/mol
Exact Mass399.16
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1nccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24F3N3OS/c1-11(18-7-12-4-13(8-18)6-14(5-12)9-18)24-16(26)10-27-17-23-3-2-15(25-17)19(20,21)22/h2-3,11-14H,4-10H2,1H3,(H,24,26)/t11-,12?,13?,14?,18?/m1/s1
InChIKeyIDCYKQQMJZXILL-HDPALTEOSA-N
XLogP4.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 30473059) is N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is C[C@@H](NC(=O)CSc1nccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is IDCYKQQMJZXILL-HDPALTEOSA-N. The full InChI is InChI=1S/C19H24F3N3OS/c1-11(18-7-12-4-13(8-18)6-14(5-12)9-18)24-16(26)10-27-17-23-3-2-15(25-17)19(20,21)22/h2-3,11-14H,4-10H2,1H3,(H,24,26)/t11-,12?,13?,14?,18?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 399.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 30473059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).