3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile

C28H27F3N2 — CID 11293814

IUPAC3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile
SMILESCc1ccc(C(c2cccc(C#N)c2)N2CC(C(c3cc(F)cc(F)c3)C(C)(C)F)C2)cc1
InChIInChI=1S/C28H27F3N2/c1-18-7-9-20(10-8-18)27(21-6-4-5-19(11-21)15-32)33-16-23(17-33)26(28(2,3)31)22-12-24(29)14-25(30)13-22/h4-14,23,26-27H,16-17H2,1-3H3
InChIKeyXXCKZUUPSRTUIZ-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.70
Rot. Bonds6

About 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile

3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile (PubChem CID 11293814) has the molecular formula C28H27F3N2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile
PubChem CID11293814
Molecular FormulaC28H27F3N2
Molecular Weight448.53 g/mol
Exact Mass448.21
IUPAC Name3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile
SMILESCc1ccc(C(c2cccc(C#N)c2)N2CC(C(c3cc(F)cc(F)c3)C(C)(C)F)C2)cc1
InChIInChI=1S/C28H27F3N2/c1-18-7-9-20(10-8-18)27(21-6-4-5-19(11-21)15-32)33-16-23(17-33)26(28(2,3)31)22-12-24(29)14-25(30)13-22/h4-14,23,26-27H,16-17H2,1-3H3
InChIKeyXXCKZUUPSRTUIZ-UHFFFAOYSA-N
XLogP6.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile with MolForge

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Related Compounds

1-(Diphenylmethyl)azetidine-3-carbonitrile
CID 2779290
(S)-[(2S)-1-benzhydrylazetidin-2-yl]-(3-fluoro-4-methylphenyl)methanamine
CID 10172398
trans-4-(((4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)(methyl)amino)methyl)benzonitrile
CID 53322821
trans-3-(((4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)(methyl)amino)methyl)benzonitrile
CID 53322822
4-[[4-[1-(4-Fluorophenyl)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 45851668
4-[[2-Fluoroethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 71866091
5-[[4,4-Difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 134145657
N-[(4-fluorophenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134793210
N-methyl-1-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 134793797
N-[(3-fluorophenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134794023
4-[4-[(1R,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
CID 60182866
4-[4-[(1S,5R)-3-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
CID 60185436

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile?
The IUPAC name of 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile (CID 11293814) is 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile?
The canonical SMILES for 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile is Cc1ccc(C(c2cccc(C#N)c2)N2CC(C(c3cc(F)cc(F)c3)C(C)(C)F)C2)cc1.
What is the InChIKey of 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile?
The InChIKey is XXCKZUUPSRTUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2/c1-18-7-9-20(10-8-18)27(21-6-4-5-19(11-21)15-32)33-16-23(17-33)26(28(2,3)31)22-12-24(29)14-25(30)13-22/h4-14,23,26-27H,16-17H2,1-3H3.
What are the key properties of 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile?
3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile has a molecular weight of 448.53 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile is sourced from PubChem (CID 11293814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).