N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide

C20H17F3N4O2 — CID 155218477

IUPACN-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide
SMILESN#Cc1ccc(OC2CC3(CC(NC(=O)c4cnccn4)C3)C2)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)16-5-14(2-1-12(16)10-24)29-15-8-19(9-15)6-13(7-19)27-18(28)17-11-25-3-4-26-17/h1-5,11,13,15H,6-9H2,(H,27,28)
InChIKeyNCPBWKFAMGEBSS-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.49
Rot. Bonds4

About N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide

N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide (PubChem CID 155218477) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide
PubChem CID155218477
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide
SMILESN#Cc1ccc(OC2CC3(CC(NC(=O)c4cnccn4)C3)C2)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)16-5-14(2-1-12(16)10-24)29-15-8-19(9-15)6-13(7-19)27-18(28)17-11-25-3-4-26-17/h1-5,11,13,15H,6-9H2,(H,27,28)
InChIKeyNCPBWKFAMGEBSS-UHFFFAOYSA-N
XLogP3.49
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazine-2-carboxamide
CID 155219534
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155218483
N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide
CID 155219142
N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 166981032
4-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 155219080
N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 169195178
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
N-[4-[(5-bromo-6-cyano-3-pyridinyl)oxy]cyclohexyl]pyrazine-2-carboxamide
CID 155219537
4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile
CID 166981084
N-[4-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]pyridine-2-carboxamide
CID 163495401
N-[5-(3-chloro-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-2-carboxamide
CID 155219152
5-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155212260

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide (CID 155218477) is N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide is N#Cc1ccc(OC2CC3(CC(NC(=O)c4cnccn4)C3)C2)cc1C(F)(F)F.
What is the InChIKey of N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide?
The InChIKey is NCPBWKFAMGEBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-20(22,23)16-5-14(2-1-12(16)10-24)29-15-8-19(9-15)6-13(7-19)27-18(28)17-11-25-3-4-26-17/h1-5,11,13,15H,6-9H2,(H,27,28).
What are the key properties of N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide?
N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide has a molecular weight of 402.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 155218477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).