N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide

C22H27F3N4O — CID 118292246

IUPACN-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
SMILESCN1CC(CC#N)(N2CCC(N(C(=O)C(F)(F)F)C3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H27F3N4O/c1-27-14-21(15-27,9-10-26)28-11-7-17(8-12-28)29(20(30)22(23,24)25)19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19H,7-9,11-15H2,1H3
InChIKeyTVIAXMDFARUMHC-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.00
Rot. Bonds5

About N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide

N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide (PubChem CID 118292246) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
PubChem CID118292246
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC NameN-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
SMILESCN1CC(CC#N)(N2CCC(N(C(=O)C(F)(F)F)C3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H27F3N4O/c1-27-14-21(15-27,9-10-26)28-11-7-17(8-12-28)29(20(30)22(23,24)25)19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19H,7-9,11-15H2,1H3
InChIKeyTVIAXMDFARUMHC-UHFFFAOYSA-N
XLogP3.00
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide with MolForge

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Related Compounds

US9994546, Example 8
CID 118292305
US9994546, Example 18
CID 118292414
US9994546, Example 6
CID 118292488
US9994546, Example 78
CID 118297894
US9994546, Example 77
CID 118297898
US9994546, Example 79
CID 118297899
1-[(1S,5R)-7-phenyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
CID 71759483
1-[(1S,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
CID 71760236
1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
CID 71760717
3-(3-Fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile
CID 59683196
2,2,2-trifluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 86708248
N-((1-(3-cyanopropyl)piperidin-4-yl)methyl)-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
CID 88962056

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide?
The IUPAC name of N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide (CID 118292246) is N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide.
What is the SMILES notation for N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide?
The canonical SMILES for N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide is CN1CC(CC#N)(N2CCC(N(C(=O)C(F)(F)F)C3CC3c3ccccc3)CC2)C1.
What is the InChIKey of N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide?
The InChIKey is TVIAXMDFARUMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-27-14-21(15-27,9-10-26)28-11-7-17(8-12-28)29(20(30)22(23,24)25)19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19H,7-9,11-15H2,1H3.
What are the key properties of N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide?
N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide has a molecular weight of 420.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide is sourced from PubChem (CID 118292246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).