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

C20H25F4N3O3S — CID 66972279

IUPACN-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESCCCCCS(=O)(=O)CC(N[C@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H25F4N3O3S/c1-2-3-4-11-31(29,30)12-16(18(28)27-19(13-25)9-10-19)26-17(20(22,23)24)14-5-7-15(21)8-6-14/h5-8,16-17,26H,2-4,9-12H2,1H3,(H,27,28)/t16?,17-/m1/s1
InChIKeyITCURACYMHYNIR-ZYMOGRSISA-N
MW463.50 g/mol
LogP3.16
Rot. Bonds11

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

N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 66972279) has the molecular formula C20H25F4N3O3S and a molecular weight of 463.50 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID66972279
Molecular FormulaC20H25F4N3O3S
Molecular Weight463.50 g/mol
Exact Mass463.16
IUPAC NameN-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESCCCCCS(=O)(=O)CC(N[C@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H25F4N3O3S/c1-2-3-4-11-31(29,30)12-16(18(28)27-19(13-25)9-10-19)26-17(20(22,23)24)14-5-7-15(21)8-6-14/h5-8,16-17,26H,2-4,9-12H2,1H3,(H,27,28)/t16?,17-/m1/s1
InChIKeyITCURACYMHYNIR-ZYMOGRSISA-N
XLogP3.16
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 75304222
(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
(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-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858045
(2R)-N-(1-cyanocyclopropyl)-3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972858
(2R)-N-(1-cyanocyclopropyl)-3-(pyrimidin-4-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858301
(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-(pyridin-2-ylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67547957
(2R)-N-(1-cyanocyclopropyl)-3-piperidin-1-ylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11712634

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 66972279) is N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is CCCCCS(=O)(=O)CC(N[C@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is ITCURACYMHYNIR-ZYMOGRSISA-N. The full InChI is InChI=1S/C20H25F4N3O3S/c1-2-3-4-11-31(29,30)12-16(18(28)27-19(13-25)9-10-19)26-17(20(22,23)24)14-5-7-15(21)8-6-14/h5-8,16-17,26H,2-4,9-12H2,1H3,(H,27,28)/t16?,17-/m1/s1.
What are the key properties of N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 463.50 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 66972279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).