(4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

C18H22F4N2O — CID 135117979

IUPAC(4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCN1C[C@@H]2C[C@H](N(C)Cc3ccc(C(F)(F)F)cc3F)C[C@@H]2CC1=O
InChIInChI=1S/C18H22F4N2O/c1-23(9-11-3-4-14(8-16(11)19)18(20,21)22)15-5-12-7-17(25)24(2)10-13(12)6-15/h3-4,8,12-13,15H,5-7,9-10H2,1-2H3/t12-,13+,15-/m1/s1
InChIKeyVAIQUSKZMKDELH-VNHYZAJKSA-N
MW358.38 g/mol
LogP3.53
Rot. Bonds3

About (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

(4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (PubChem CID 135117979) has the molecular formula C18H22F4N2O and a molecular weight of 358.38 g/mol. Its IUPAC name is (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
PubChem CID135117979
Molecular FormulaC18H22F4N2O
Molecular Weight358.38 g/mol
Exact Mass358.17
IUPAC Name(4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCN1C[C@@H]2C[C@H](N(C)Cc3ccc(C(F)(F)F)cc3F)C[C@@H]2CC1=O
InChIInChI=1S/C18H22F4N2O/c1-23(9-11-3-4-14(8-16(11)19)18(20,21)22)15-5-12-7-17(25)24(2)10-13(12)6-15/h3-4,8,12-13,15H,5-7,9-10H2,1-2H3/t12-,13+,15-/m1/s1
InChIKeyVAIQUSKZMKDELH-VNHYZAJKSA-N
XLogP3.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one with MolForge

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Related Compounds

(3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 134712560
(4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 162632133
5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid
CID 171316858
2-[[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]-N-phenylacetamide
CID 135103671
(4aR,6R,7aR)-2-methyl-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 134712054
(4aS,6S,7aS)-6-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 162627019
(4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 163318648
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-(4-chloro-2-methylphenoxy)-N-methylacetamide
CID 134713771
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide
CID 162634452
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide
CID 134711871
2-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide
CID 45241383

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The IUPAC name of (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (CID 135117979) is (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is CN1C[C@@H]2C[C@H](N(C)Cc3ccc(C(F)(F)F)cc3F)C[C@@H]2CC1=O.
What is the InChIKey of (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The InChIKey is VAIQUSKZMKDELH-VNHYZAJKSA-N. The full InChI is InChI=1S/C18H22F4N2O/c1-23(9-11-3-4-14(8-16(11)19)18(20,21)22)15-5-12-7-17(25)24(2)10-13(12)6-15/h3-4,8,12-13,15H,5-7,9-10H2,1-2H3/t12-,13+,15-/m1/s1.
What are the key properties of (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
(4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one has a molecular weight of 358.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is sourced from PubChem (CID 135117979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).