[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone

C27H32F3N5O3 — CID 170774015

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
SMILESCOc1cc(C(F)(F)F)ccc1OC1CC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2C1
InChIInChI=1S/C27H32F3N5O3/c1-37-23-8-19(27(28,29)30)4-5-22(23)38-21-6-17-11-33(12-18(17)7-21)25(36)34-13-26(14-34)9-20(10-26)35-15-31-24(32-35)16-2-3-16/h4-5,8,15-18,20-21H,2-3,6-7,9-14H2,1H3
InChIKeyFRLZOMKKBWKNSQ-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.73
Rot. Bonds5

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone (PubChem CID 170774015) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
PubChem CID170774015
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
SMILESCOc1cc(C(F)(F)F)ccc1OC1CC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2C1
InChIInChI=1S/C27H32F3N5O3/c1-37-23-8-19(27(28,29)30)4-5-22(23)38-21-6-17-11-33(12-18(17)7-21)25(36)34-13-26(14-34)9-20(10-26)35-15-31-24(32-35)16-2-3-16/h4-5,8,15-18,20-21H,2-3,6-7,9-14H2,1H3
InChIKeyFRLZOMKKBWKNSQ-UHFFFAOYSA-N
XLogP4.73
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone with MolForge

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Related Compounds

[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
CID 166083930
[(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083960
(3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 166083975
[(3aS,6aR)-5-(2,4,6-trifluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084039
[(3aR,5S,6aS)-5-(2,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084267
[(3aR)-5-[2-fluoro-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084331
[(3aR,5S,6aS)-5-(3,4-difluorophenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084379
[(3aR,5S,6aS)-5-(4-fluoro-2-methoxyphenoxy)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084384
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565695
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-fluoro-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 170774017
2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile
CID 170774018
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 170774022

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone (CID 170774015) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone is COc1cc(C(F)(F)F)ccc1OC1CC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2C1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The InChIKey is FRLZOMKKBWKNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-37-23-8-19(27(28,29)30)4-5-22(23)38-21-6-17-11-33(12-18(17)7-21)25(36)34-13-26(14-34)9-20(10-26)35-15-31-24(32-35)16-2-3-16/h4-5,8,15-18,20-21H,2-3,6-7,9-14H2,1H3.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone has a molecular weight of 531.58 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone is sourced from PubChem (CID 170774015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).