(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride

C22H20ClFN4O — CID 138717606

IUPAC(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C(C)=C(\N)c1cc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)ccc1C
InChIInChI=1S/C22H20ClFN4O/c1-13-3-6-16(9-18(13)19(26)14(2)20(23)27)21(29)28-11-22(24,12-28)17-7-4-15(10-25)5-8-17/h3-9,27H,11-12,26H2,1-2H3/b19-14-,27-20-
InChIKeyOLRARXZCMRLDSN-JLZAECMKSA-N
MW410.88 g/mol
LogP4.09
Rot. Bonds4

About (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride

(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride (PubChem CID 138717606) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride
PubChem CID138717606
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C(C)=C(\N)c1cc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)ccc1C
InChIInChI=1S/C22H20ClFN4O/c1-13-3-6-16(9-18(13)19(26)14(2)20(23)27)21(29)28-11-22(24,12-28)17-7-4-15(10-25)5-8-17/h3-9,27H,11-12,26H2,1-2H3/b19-14-,27-20-
InChIKeyOLRARXZCMRLDSN-JLZAECMKSA-N
XLogP4.09
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717802
4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90066721
4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 175664113
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol
CID 144872612
4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 123559143
2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate
CID 176574164
2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide
CID 70872231
4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717712
4-[1-[4-cyclobutyl-5-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90030228
6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
CID 121276337
(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen
CID 144872606

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride?
The IUPAC name of (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride (CID 138717606) is (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride.
What is the SMILES notation for (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride?
The canonical SMILES for (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride is [H]/N=C(Cl)/C(C)=C(\N)c1cc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)ccc1C.
What is the InChIKey of (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride?
The InChIKey is OLRARXZCMRLDSN-JLZAECMKSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c1-13-3-6-16(9-18(13)19(26)14(2)20(23)27)21(29)28-11-22(24,12-28)17-7-4-15(10-25)5-8-17/h3-9,27H,11-12,26H2,1-2H3/b19-14-,27-20-.
What are the key properties of (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride?
(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride has a molecular weight of 410.88 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride is sourced from PubChem (CID 138717606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).