3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide

C27H27BrClF2N3O — CID 91611851

IUPAC3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(C)(F)[C@H](c1cc(F)cc(Br)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C(N)=NO)c2)C1
InChIInChI=1S/C27H27BrClF2N3O/c1-27(2,31)24(19-11-21(28)13-23(30)12-19)20-14-34(15-20)25(16-6-8-22(29)9-7-16)17-4-3-5-18(10-17)26(32)33-35/h3-13,20,24-25,35H,14-15H2,1-2H3,(H2,32,33)/t24-,25?/m1/s1
InChIKeyFGAPBQQNQBOAHR-IKOFQBKESA-N
MW562.89 g/mol
LogP6.89
Rot. Bonds7

About 3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide

3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 91611851) has the molecular formula C27H27BrClF2N3O and a molecular weight of 562.89 g/mol. Its IUPAC name is 3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID91611851
Molecular FormulaC27H27BrClF2N3O
Molecular Weight562.89 g/mol
Exact Mass561.10
IUPAC Name3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(C)(F)[C@H](c1cc(F)cc(Br)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C(N)=NO)c2)C1
InChIInChI=1S/C27H27BrClF2N3O/c1-27(2,31)24(19-11-21(28)13-23(30)12-19)20-14-34(15-20)25(16-6-8-22(29)9-7-16)17-4-3-5-18(10-17)26(32)33-35/h3-13,20,24-25,35H,14-15H2,1-2H3,(H2,32,33)/t24-,25?/m1/s1
InChIKeyFGAPBQQNQBOAHR-IKOFQBKESA-N
XLogP6.89
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.89
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile
CID 67055365
1-benzhydryl-3-[2-fluoro-1-(3-fluorophenyl)-2-methylpropyl]azetidine
CID 68794269
3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile
CID 11293814
3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
CID 67065943
2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile
CID 69171089
1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)-2-methylpropan-2-ol
CID 11476275
3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide
CID 69142843
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine
CID 90916383
2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid
CID 67055336
3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
CID 143478242
3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine
CID 10276509
carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate
CID 143478262

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide (CID 91611851) is 3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide is CC(C)(F)[C@H](c1cc(F)cc(Br)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C(N)=NO)c2)C1.
What is the InChIKey of 3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is FGAPBQQNQBOAHR-IKOFQBKESA-N. The full InChI is InChI=1S/C27H27BrClF2N3O/c1-27(2,31)24(19-11-21(28)13-23(30)12-19)20-14-34(15-20)25(16-6-8-22(29)9-7-16)17-4-3-5-18(10-17)26(32)33-35/h3-13,20,24-25,35H,14-15H2,1-2H3,(H2,32,33)/t24-,25?/m1/s1.
What are the key properties of 3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide?
3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 562.89 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 91611851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).