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

C21H25ClF3N5O — CID 155687415

IUPACN'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC=NC1=C(/C(=N/Cc2cc(N)cc(C(F)(F)F)c2)NCCl)CN(C(=O)C2CCC2)CC1
InChIInChI=1S/C21H25ClF3N5O/c1-27-18-5-6-30(20(31)14-3-2-4-14)11-17(18)19(29-12-22)28-10-13-7-15(21(23,24)25)9-16(26)8-13/h7-9,14H,1-6,10-12,26H2,(H,28,29)
InChIKeyTZSVRYBDEKVCHM-UHFFFAOYSA-N
MW455.91 g/mol
LogP3.96
Rot. Bonds6

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

N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 155687415) has the molecular formula C21H25ClF3N5O and a molecular weight of 455.91 g/mol. Its IUPAC name is N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound NameN'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID155687415
Molecular FormulaC21H25ClF3N5O
Molecular Weight455.91 g/mol
Exact Mass455.17
IUPAC NameN'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC=NC1=C(/C(=N/Cc2cc(N)cc(C(F)(F)F)c2)NCCl)CN(C(=O)C2CCC2)CC1
InChIInChI=1S/C21H25ClF3N5O/c1-27-18-5-6-30(20(31)14-3-2-4-14)11-17(18)19(29-12-22)28-10-13-7-15(21(23,24)25)9-16(26)8-13/h7-9,14H,1-6,10-12,26H2,(H,28,29)
InChIKeyTZSVRYBDEKVCHM-UHFFFAOYSA-N
XLogP3.96
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

US11168102, Example 9.
CID 162680081
1-acetyl-N'-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373496
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 139398938
1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 147404085
1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 149499203
1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 153234589
1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 153715726
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde
CID 155686676
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
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
CID 162762954
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide;ethane;1,1,1-trifluoro-N-propylpentan-2-amine
CID 162763140
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)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 155687415) is N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C=NC1=C(/C(=N/Cc2cc(N)cc(C(F)(F)F)c2)NCCl)CN(C(=O)C2CCC2)CC1.
What is the InChIKey of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is TZSVRYBDEKVCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O/c1-27-18-5-6-30(20(31)14-3-2-4-14)11-17(18)19(29-12-22)28-10-13-7-15(21(23,24)25)9-16(26)8-13/h7-9,14H,1-6,10-12,26H2,(H,28,29).
What are the key properties of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 455.91 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 155687415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).