N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane

C26H36ClF3N6O2 — CID 155686941

IUPACN'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane
SMILESC.C=NC1=C(/C(=N/Cc2cc(N)cc(C(F)(F)F)c2)NCCl)CN(C(=O)C2(N3CCOCC3)CCC2)CC1
InChIInChI=1S/C25H32ClF3N6O2.CH4/c1-31-21-3-6-34(23(36)24(4-2-5-24)35-7-9-37-10-8-35)15-20(21)22(33-16-26)32-14-17-11-18(25(27,28)29)13-19(30)12-17;/h11-13H,1-10,14-16,30H2,(H,32,33);1H4
InChIKeyAZHCRONXMIMZFU-UHFFFAOYSA-N
MW557.06 g/mol
LogP4.05
Rot. Bonds7

About N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane

N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane (PubChem CID 155686941) has the molecular formula C26H36ClF3N6O2 and a molecular weight of 557.06 g/mol. Its IUPAC name is N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane.

Molecular Properties

Compound NameN'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane
PubChem CID155686941
Molecular FormulaC26H36ClF3N6O2
Molecular Weight557.06 g/mol
Exact Mass556.25
IUPAC NameN'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane
SMILESC.C=NC1=C(/C(=N/Cc2cc(N)cc(C(F)(F)F)c2)NCCl)CN(C(=O)C2(N3CCOCC3)CCC2)CC1
InChIInChI=1S/C25H32ClF3N6O2.CH4/c1-31-21-3-6-34(23(36)24(4-2-5-24)35-7-9-37-10-8-35)15-20(21)22(33-16-26)32-14-17-11-18(25(27,28)29)13-19(30)12-17;/h11-13H,1-10,14-16,30H2,(H,32,33);1H4
InChIKeyAZHCRONXMIMZFU-UHFFFAOYSA-N
XLogP4.05
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.06
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone
CID 155686516
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686587
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 155687415
N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline
CID 155687609
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 167053466
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-(2-methylmorpholin-4-yl)methanone
CID 169806390
(2R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-morpholin-4-yl-2,3-dihydroimidazo[1,2-a]pyridine-8-carboxamide
CID 176408945
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 155686942

Frequently Asked Questions

What is the IUPAC name of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane?
The IUPAC name of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane (CID 155686941) is N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane.
What is the SMILES notation for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane?
The canonical SMILES for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane is C.C=NC1=C(/C(=N/Cc2cc(N)cc(C(F)(F)F)c2)NCCl)CN(C(=O)C2(N3CCOCC3)CCC2)CC1.
What is the InChIKey of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane?
The InChIKey is AZHCRONXMIMZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF3N6O2.CH4/c1-31-21-3-6-34(23(36)24(4-2-5-24)35-7-9-37-10-8-35)15-20(21)22(33-16-26)32-14-17-11-18(25(27,28)29)13-19(30)12-17;/h11-13H,1-10,14-16,30H2,(H,32,33);1H4.
What are the key properties of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane?
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane has a molecular weight of 557.06 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane is sourced from PubChem (CID 155686941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).