N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

C17H12F6N4O2 — CID 91283342

IUPACN-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC(C#N)(COc1ccc(C(F)(F)F)cc1)NC(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C17H12F6N4O2/c1-15(8-24,9-29-12-4-2-11(3-5-12)16(18,19)20)27-13(28)10-6-25-14(26-7-10)17(21,22)23/h2-7H,9H2,1H3,(H,27,28)
InChIKeyNFVRUBCIFMAUEA-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.61
Rot. Bonds5

About N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 91283342) has the molecular formula C17H12F6N4O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID91283342
Molecular FormulaC17H12F6N4O2
Molecular Weight418.30 g/mol
Exact Mass418.09
IUPAC NameN-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC(C#N)(COc1ccc(C(F)(F)F)cc1)NC(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C17H12F6N4O2/c1-15(8-24,9-29-12-4-2-11(3-5-12)16(18,19)20)27-13(28)10-6-25-14(26-7-10)17(21,22)23/h2-7H,9H2,1H3,(H,27,28)
InChIKeyNFVRUBCIFMAUEA-UHFFFAOYSA-N
XLogP3.61
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
CID 10225960
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[(2R)-2-cyano-1-(3,4-difluorophenoxy)propan-2-yl]-4-(difluoromethoxy)benzamide
CID 96537865
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 25004168
2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119187579
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 4828464
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672749
N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 90459091
1-(3,3,3-trifluoro-2,2-dimethylpropoxy)-4-(trifluoromethyl)benzene
CID 89280701

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 91283342) is N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is CC(C#N)(COc1ccc(C(F)(F)F)cc1)NC(=O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is NFVRUBCIFMAUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4O2/c1-15(8-24,9-29-12-4-2-11(3-5-12)16(18,19)20)27-13(28)10-6-25-14(26-7-10)17(21,22)23/h2-7H,9H2,1H3,(H,27,28).
What are the key properties of N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 418.30 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 91283342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).