N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide

C22H20F3N3O2 — CID 155219142

IUPACN-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide
SMILESN#Cc1ccc(OC2CC3CC(NC(=O)c4cccnc4)CC3C2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)20-10-18(4-3-13(20)11-26)30-19-8-15-6-17(7-16(15)9-19)28-21(29)14-2-1-5-27-12-14/h1-5,10,12,15-17,19H,6-9H2,(H,28,29)
InChIKeyFUWLVRMQACGWPR-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.34
Rot. Bonds4

About N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide

N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide (PubChem CID 155219142) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide
PubChem CID155219142
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide
SMILESN#Cc1ccc(OC2CC3CC(NC(=O)c4cccnc4)CC3C2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)20-10-18(4-3-13(20)11-26)30-19-8-15-6-17(7-16(15)9-19)28-21(29)14-2-1-5-27-12-14/h1-5,10,12,15-17,19H,6-9H2,(H,28,29)
InChIKeyFUWLVRMQACGWPR-UHFFFAOYSA-N
XLogP4.34
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 155219080
N-[2-[4-cyano-3-(trifluoromethyl)phenoxy]spiro[3.3]heptan-6-yl]pyrazine-2-carboxamide
CID 155218477
N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide
CID 155219140
N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide
CID 155219159
N-[5-(3-chloro-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-2-carboxamide
CID 155219152
N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 166981032
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-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide
CID 163399624
4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56677133
4-(3-aminocyclohexyl)oxy-2-(trifluoromethyl)benzonitrile
CID 79466047
N-[4-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazine-2-carboxamide
CID 155219534

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide (CID 155219142) is N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide is N#Cc1ccc(OC2CC3CC(NC(=O)c4cccnc4)CC3C2)cc1C(F)(F)F.
What is the InChIKey of N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide?
The InChIKey is FUWLVRMQACGWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-22(24,25)20-10-18(4-3-13(20)11-26)30-19-8-15-6-17(7-16(15)9-19)28-21(29)14-2-1-5-27-12-14/h1-5,10,12,15-17,19H,6-9H2,(H,28,29).
What are the key properties of N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide?
N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155219142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).