N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide

C17H13F4N3O3 — CID 177328860

IUPACN-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
SMILESO=CNC(C(=O)c1ccc(C(F)(F)F)cc1)n1ccc([C@@H]2C[C@H]2F)nc1=O
InChIInChI=1S/C17H13F4N3O3/c18-12-7-11(12)13-5-6-24(16(27)23-13)15(22-8-25)14(26)9-1-3-10(4-2-9)17(19,20)21/h1-6,8,11-12,15H,7H2,(H,22,25)/t11-,12-,15?/m1/s1
InChIKeyVVVVKYMMZKHZJC-IQQIRFCMSA-N
MW383.30 g/mol
LogP2.21
Rot. Bonds6

About N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide

N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide (PubChem CID 177328860) has the molecular formula C17H13F4N3O3 and a molecular weight of 383.30 g/mol. Its IUPAC name is N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide.

Molecular Properties

Compound NameN-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
PubChem CID177328860
Molecular FormulaC17H13F4N3O3
Molecular Weight383.30 g/mol
Exact Mass383.09
IUPAC NameN-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
SMILESO=CNC(C(=O)c1ccc(C(F)(F)F)cc1)n1ccc([C@@H]2C[C@H]2F)nc1=O
InChIInChI=1S/C17H13F4N3O3/c18-12-7-11(12)13-5-6-24(16(27)23-13)15(22-8-25)14(26)9-1-3-10(4-2-9)17(19,20)21/h1-6,8,11-12,15H,7H2,(H,22,25)/t11-,12-,15?/m1/s1
InChIKeyVVVVKYMMZKHZJC-IQQIRFCMSA-N
XLogP2.21
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide
CID 171098722
N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 171099145
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
CID 177328680
N-[1-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
CID 177328706
N-[2-(4-chloro-3-fluorophenyl)-1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-oxoethyl]formamide
CID 177328762
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,5-difluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 177328764
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide
CID 177328768
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 177328844
N-[2-(4-chloro-3,5-difluorophenyl)-1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-oxoethyl]formamide
CID 177328855
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide
CID 177328858
CID 178834654
CID 178834654
1-[2-(4-Chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one
CID 177328721

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide?
The IUPAC name of N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide (CID 177328860) is N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide.
What is the SMILES notation for N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide?
The canonical SMILES for N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide is O=CNC(C(=O)c1ccc(C(F)(F)F)cc1)n1ccc([C@@H]2C[C@H]2F)nc1=O.
What is the InChIKey of N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide?
The InChIKey is VVVVKYMMZKHZJC-IQQIRFCMSA-N. The full InChI is InChI=1S/C17H13F4N3O3/c18-12-7-11(12)13-5-6-24(16(27)23-13)15(22-8-25)14(26)9-1-3-10(4-2-9)17(19,20)21/h1-6,8,11-12,15H,7H2,(H,22,25)/t11-,12-,15?/m1/s1.
What are the key properties of N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide?
N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide has a molecular weight of 383.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide is sourced from PubChem (CID 177328860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).