(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid

C26H24F2N2O2 — CID 68971353

IUPAC(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid
SMILESO=C(O)N(CC1C2CN(Cc3ccccc3)CC21)c1ccccc1-c1ccc(F)cc1F
InChIInChI=1S/C26H24F2N2O2/c27-18-10-11-19(24(28)12-18)20-8-4-5-9-25(20)30(26(31)32)16-23-21-14-29(15-22(21)23)13-17-6-2-1-3-7-17/h1-12,21-23H,13-16H2,(H,31,32)
InChIKeyZTKJRIDLKHNURZ-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.49
Rot. Bonds6

About (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid

(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid (PubChem CID 68971353) has the molecular formula C26H24F2N2O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid.

Molecular Properties

Compound Name(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid
PubChem CID68971353
Molecular FormulaC26H24F2N2O2
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid
SMILESO=C(O)N(CC1C2CN(Cc3ccccc3)CC21)c1ccccc1-c1ccc(F)cc1F
InChIInChI=1S/C26H24F2N2O2/c27-18-10-11-19(24(28)12-18)20-8-4-5-9-25(20)30(26(31)32)16-23-21-14-29(15-22(21)23)13-17-6-2-1-3-7-17/h1-12,21-23H,13-16H2,(H,31,32)
InChIKeyZTKJRIDLKHNURZ-UHFFFAOYSA-N
XLogP5.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid
CID 68972298
[2-(2,4-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411512
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid
CID 68972683
[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832
[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411224
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
[2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411292
2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799315
[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357
3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770699
[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411246
[2-(3-fluorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411237

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid?
The IUPAC name of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid (CID 68971353) is (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid.
What is the SMILES notation for (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid?
The canonical SMILES for (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid is O=C(O)N(CC1C2CN(Cc3ccccc3)CC21)c1ccccc1-c1ccc(F)cc1F.
What is the InChIKey of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid?
The InChIKey is ZTKJRIDLKHNURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O2/c27-18-10-11-19(24(28)12-18)20-8-4-5-9-25(20)30(26(31)32)16-23-21-14-29(15-22(21)23)13-17-6-2-1-3-7-17/h1-12,21-23H,13-16H2,(H,31,32).
What are the key properties of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid?
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid has a molecular weight of 434.49 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid is sourced from PubChem (CID 68971353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).