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

C22H27F3N4O3S — CID 118297870

IUPACN-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide
SMILESCS(=O)(=O)N1CC(CC#N)(N2CCC(N(C(=O)C(F)(F)F)[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H27F3N4O3S/c1-33(31,32)28-14-21(15-28,9-10-26)27-11-7-17(8-12-27)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-/m1/s1
InChIKeyDCYPSGDLDXIVBC-MUMRKEEXSA-N
MW484.54 g/mol
LogP2.33
Rot. Bonds6

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

N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide (PubChem CID 118297870) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide
PubChem CID118297870
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC NameN-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide
SMILESCS(=O)(=O)N1CC(CC#N)(N2CCC(N(C(=O)C(F)(F)F)[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H27F3N4O3S/c1-33(31,32)28-14-21(15-28,9-10-26)27-11-7-17(8-12-27)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-/m1/s1
InChIKeyDCYPSGDLDXIVBC-MUMRKEEXSA-N
XLogP2.33
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 146423959
tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(2R)-2-methylcyclopropyl]carbamate
CID 146431304
2,2,2-trifluoro-N-(2-methoxy-5-oxa-2-azaspiro[3.4]octan-7-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 163453432
2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 147696699
methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
CID 118292371
3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 139450713
2-[1-(morpholine-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 149075238
2,2,2-trifluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]-N-(2-phenylcyclopropyl)acetamide
CID 88962081
2,2,2-trifluoro-N-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 164737051
2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile
CID 148642409
tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid
CID 146423712
2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 163633621

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide?
The IUPAC name of N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide (CID 118297870) is N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide.
What is the SMILES notation for N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide?
The canonical SMILES for N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide is CS(=O)(=O)N1CC(CC#N)(N2CCC(N(C(=O)C(F)(F)F)[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide?
The InChIKey is DCYPSGDLDXIVBC-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H27F3N4O3S/c1-33(31,32)28-14-21(15-28,9-10-26)27-11-7-17(8-12-27)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-/m1/s1.
What are the key properties of N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide?
N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide has a molecular weight of 484.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide is sourced from PubChem (CID 118297870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).