2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide

C18H17F4N3O2S — CID 136982594

IUPAC2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C18H17F4N3O2S/c1-2-12(10-5-6-14(11(19)7-10)28-18(20,21)22)24-17(27)13-8-15(26)25-16(23-13)9-3-4-9/h5-9,12H,2-4H2,1H3,(H,24,27)(H,23,25,26)/t12-/m1/s1
InChIKeyALERWWRPENDOST-GFCCVEGCSA-N
MW415.41 g/mol
LogP4.28
Rot. Bonds6

About 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982594) has the molecular formula C18H17F4N3O2S and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136982594
Molecular FormulaC18H17F4N3O2S
Molecular Weight415.41 g/mol
Exact Mass415.10
IUPAC Name2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C18H17F4N3O2S/c1-2-12(10-5-6-14(11(19)7-10)28-18(20,21)22)24-17(27)13-8-15(26)25-16(23-13)9-3-4-9/h5-9,12H,2-4H2,1H3,(H,24,27)(H,23,25,26)/t12-/m1/s1
InChIKeyALERWWRPENDOST-GFCCVEGCSA-N
XLogP4.28
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982594) is 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide is CC[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is ALERWWRPENDOST-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17F4N3O2S/c1-2-12(10-5-6-14(11(19)7-10)28-18(20,21)22)24-17(27)13-8-15(26)25-16(23-13)9-3-4-9/h5-9,12H,2-4H2,1H3,(H,24,27)(H,23,25,26)/t12-/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 415.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).