2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide

C23H27ClFN3O — CID 118290463

IUPAC2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(F)c(N2CC(CNC3CC3c3ccccc3)C2)cc1Cl
InChIInChI=1S/C23H27ClFN3O/c1-14(2)27-23(29)18-8-20(25)22(10-19(18)24)28-12-15(13-28)11-26-21-9-17(21)16-6-4-3-5-7-16/h3-8,10,14-15,17,21,26H,9,11-13H2,1-2H3,(H,27,29)
InChIKeyTZZWFEKZBQQLJC-UHFFFAOYSA-N
MW415.94 g/mol
LogP4.20
Rot. Bonds7

About 2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide

2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 118290463) has the molecular formula C23H27ClFN3O and a molecular weight of 415.94 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide
PubChem CID118290463
Molecular FormulaC23H27ClFN3O
Molecular Weight415.94 g/mol
Exact Mass415.18
IUPAC Name2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(F)c(N2CC(CNC3CC3c3ccccc3)C2)cc1Cl
InChIInChI=1S/C23H27ClFN3O/c1-14(2)27-23(29)18-8-20(25)22(10-19(18)24)28-12-15(13-28)11-26-21-9-17(21)16-6-4-3-5-7-16/h3-8,10,14-15,17,21,26H,9,11-13H2,1-2H3,(H,27,29)
InChIKeyTZZWFEKZBQQLJC-UHFFFAOYSA-N
XLogP4.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[3-[2-(2-phenylcyclopropyl)ethyl]azetidin-1-yl]-N-propan-2-ylbenzamide
CID 148955217
3-chloro-4-[3-[2-(2-phenylcyclopropyl)ethyl]azetidin-1-yl]-N-propan-2-ylbenzamide
CID 159466625
2,5-difluoro-4-(3-hydroxyazetidin-1-yl)-N-propan-2-ylbenzamide
CID 163765559
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
2-chloro-4,5-difluoro-N-(4-phenylbutan-2-yl)benzamide
CID 3527786
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566
tert-butyl 4-[[[(1S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 70810888
N-[4-[(1S,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclopropyl]phenyl]benzamide
CID 70810946
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-phenylcyclopropan-1-amine
CID 83069385
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]-2-methylphenyl]benzamide
CID 90214289
N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine
CID 78097230

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide (CID 118290463) is 2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(F)c(N2CC(CNC3CC3c3ccccc3)C2)cc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide?
The InChIKey is TZZWFEKZBQQLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O/c1-14(2)27-23(29)18-8-20(25)22(10-19(18)24)28-12-15(13-28)11-26-21-9-17(21)16-6-4-3-5-7-16/h3-8,10,14-15,17,21,26H,9,11-13H2,1-2H3,(H,27,29).
What are the key properties of 2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide?
2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 415.94 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 118290463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).