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

C22H27F3N4O — CID 118292248

IUPACN-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
SMILESCN1CC(CC#N)(N2CCC(N(C(=O)C(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)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/t18-,19+/m0/s1
InChIKeyTVIAXMDFARUMHC-RBUKOAKNSA-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-[(1R,2S)-2-phenylcyclopropyl]acetamide

N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide (PubChem CID 118292248) 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-[(1R,2S)-2-phenylcyclopropyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
PubChem CID118292248
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-[(1R,2S)-2-phenylcyclopropyl]acetamide
SMILESCN1CC(CC#N)(N2CCC(N(C(=O)C(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)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/t18-,19+/m0/s1
InChIKeyTVIAXMDFARUMHC-RBUKOAKNSA-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

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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-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The IUPAC name of N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide (CID 118292248) is N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-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-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The canonical SMILES for N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide is CN1CC(CC#N)(N2CCC(N(C(=O)C(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)CC2)C1.
What is the InChIKey of N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The InChIKey is TVIAXMDFARUMHC-RBUKOAKNSA-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/t18-,19+/m0/s1.
What are the key properties of N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-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-[(1R,2S)-2-phenylcyclopropyl]acetamide is sourced from PubChem (CID 118292248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).