N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C18H21F4N3O — CID 68781816

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCN1CC(N2CC3C(C2)C3C(=O)NCc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C18H21F4N3O/c1-24-6-11(7-24)25-8-12-13(9-25)16(12)17(26)23-5-10-2-3-15(19)14(4-10)18(20,21)22/h2-4,11-13,16H,5-9H2,1H3,(H,23,26)
InChIKeyKJRWCSNMSCCMJO-UHFFFAOYSA-N
MW371.38 g/mol
LogP1.95
Rot. Bonds4

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 68781816) has the molecular formula C18H21F4N3O and a molecular weight of 371.38 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID68781816
Molecular FormulaC18H21F4N3O
Molecular Weight371.38 g/mol
Exact Mass371.16
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCN1CC(N2CC3C(C2)C3C(=O)NCc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C18H21F4N3O/c1-24-6-11(7-24)25-8-12-13(9-25)16(12)17(26)23-5-10-2-3-15(19)14(4-10)18(20,21)22/h2-4,11-13,16H,5-9H2,1H3,(H,23,26)
InChIKeyKJRWCSNMSCCMJO-UHFFFAOYSA-N
XLogP1.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 66775864
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 66775832
6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 141157027
(3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963469
1,3-dimethyl-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 145485157
[4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide
CID 154495119
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea
CID 83112303
2-(cyclopropanecarbonylamino)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67509417
2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 131942096
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperidin-1-amine
CID 83009539
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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 68781816) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is CN1CC(N2CC3C(C2)C3C(=O)NCc2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is KJRWCSNMSCCMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N3O/c1-24-6-11(7-24)25-8-12-13(9-25)16(12)17(26)23-5-10-2-3-15(19)14(4-10)18(20,21)22/h2-4,11-13,16H,5-9H2,1H3,(H,23,26).
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 371.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 68781816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).