N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C17H16F7N3O3S — CID 75304222

IUPACN-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)C(CS(=O)(=O)CC(F)(F)F)NC(c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C17H16F7N3O3S/c18-11-3-1-10(2-4-11)13(17(22,23)24)26-12(7-31(29,30)9-16(19,20)21)14(28)27-15(8-25)5-6-15/h1-4,12-13,26H,5-7,9H2,(H,27,28)
InChIKeyMSWSTFRMZFEXPQ-UHFFFAOYSA-N
MW475.39 g/mol
LogP2.54
Rot. Bonds8

About N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 75304222) has the molecular formula C17H16F7N3O3S and a molecular weight of 475.39 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID75304222
Molecular FormulaC17H16F7N3O3S
Molecular Weight475.39 g/mol
Exact Mass475.08
IUPAC NameN-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)C(CS(=O)(=O)CC(F)(F)F)NC(c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C17H16F7N3O3S/c18-11-3-1-10(2-4-11)13(17(22,23)24)26-12(7-31(29,30)9-16(19,20)21)14(28)27-15(8-25)5-6-15/h1-4,12-13,26H,5-7,9H2,(H,27,28)
InChIKeyMSWSTFRMZFEXPQ-UHFFFAOYSA-N
XLogP2.54
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(1-cyanocyclopropyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 11858046
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 87221091
(2R)-N-(1-cyanocyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 23648284
N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972279
(2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858045
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67547957
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11155952
(2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858301
(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972865
(2R)-N-(1-cyanocyclopropyl)-3-piperidin-1-ylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11712634
(2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11857964

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 75304222) is N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)C(CS(=O)(=O)CC(F)(F)F)NC(c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is MSWSTFRMZFEXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F7N3O3S/c18-11-3-1-10(2-4-11)13(17(22,23)24)26-12(7-31(29,30)9-16(19,20)21)14(28)27-15(8-25)5-6-15/h1-4,12-13,26H,5-7,9H2,(H,27,28).
What are the key properties of N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 475.39 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 75304222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).