[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone

C15H19F3N2O — CID 97349266

IUPAC[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone
SMILESCn1cc(C(=O)N2CCC[C@H]3CCC[C@@H]32)c(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O/c1-19-8-11(12(9-19)15(16,17)18)14(21)20-7-3-5-10-4-2-6-13(10)20/h8-10,13H,2-7H2,1H3/t10-,13+/m1/s1
InChIKeyDMICFMROWQJBNF-MFKMUULPSA-N
MW300.32 g/mol
LogP3.45
Rot. Bonds1

About [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone

[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone (PubChem CID 97349266) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone
PubChem CID97349266
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone
SMILESCn1cc(C(=O)N2CCC[C@H]3CCC[C@@H]32)c(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O/c1-19-8-11(12(9-19)15(16,17)18)14(21)20-7-3-5-10-4-2-6-13(10)20/h8-10,13H,2-7H2,1H3/t10-,13+/m1/s1
InChIKeyDMICFMROWQJBNF-MFKMUULPSA-N
XLogP3.45
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone with MolForge

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-hydroxy-4-methylphenyl)methanone
CID 65320490
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one
CID 114328811
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-methylfuran-3-yl)methanone
CID 71929594
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 60589048
(4-bromo-1-methylpyrrol-2-yl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 61244728
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-1-methylpyrazol-3-yl)methanone
CID 65355991
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-6-methyl-1H-pyridin-2-one
CID 71873396
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone
CID 65320678
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103718289
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone
CID 106854446

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone?
The IUPAC name of [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone (CID 97349266) is [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone.
What is the SMILES notation for [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone?
The canonical SMILES for [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone is Cn1cc(C(=O)N2CCC[C@H]3CCC[C@@H]32)c(C(F)(F)F)c1.
What is the InChIKey of [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone?
The InChIKey is DMICFMROWQJBNF-MFKMUULPSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-19-8-11(12(9-19)15(16,17)18)14(21)20-7-3-5-10-4-2-6-13(10)20/h8-10,13H,2-7H2,1H3/t10-,13+/m1/s1.
What are the key properties of [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone?
[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone has a molecular weight of 300.32 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone is sourced from PubChem (CID 97349266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).