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

C21H26F4N4O3S — CID 67277630

IUPACN-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)C(CS(=O)(=O)NC2CCCCC2)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H26F4N4O3S/c22-15-8-6-14(7-9-15)18(21(23,24)25)27-17(19(30)28-20(13-26)10-11-20)12-33(31,32)29-16-4-2-1-3-5-16/h6-9,16-18,27,29H,1-5,10-12H2,(H,28,30)/t17?,18-/m1/s1
InChIKeyNQWLCTYVLCDSPF-QRWMCTBCSA-N
MW490.52 g/mol
LogP2.81
Rot. Bonds9

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

N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 67277630) has the molecular formula C21H26F4N4O3S and a molecular weight of 490.52 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID67277630
Molecular FormulaC21H26F4N4O3S
Molecular Weight490.52 g/mol
Exact Mass490.17
IUPAC NameN-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)C(CS(=O)(=O)NC2CCCCC2)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H26F4N4O3S/c22-15-8-6-14(7-9-15)18(21(23,24)25)27-17(19(30)28-20(13-26)10-11-20)12-33(31,32)29-16-4-2-1-3-5-16/h6-9,16-18,27,29H,1-5,10-12H2,(H,28,30)/t17?,18-/m1/s1
InChIKeyNQWLCTYVLCDSPF-QRWMCTBCSA-N
XLogP2.81
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
(2R)-N-(1-cyanocyclopropyl)-3-piperidin-1-ylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11712634
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 75304222
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CID 11858046
(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972865
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CID 66972279
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CID 11858045
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-(pyridin-2-ylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67547957
(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-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 23648284

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 67277630) is N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)C(CS(=O)(=O)NC2CCCCC2)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is NQWLCTYVLCDSPF-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H26F4N4O3S/c22-15-8-6-14(7-9-15)18(21(23,24)25)27-17(19(30)28-20(13-26)10-11-20)12-33(31,32)29-16-4-2-1-3-5-16/h6-9,16-18,27,29H,1-5,10-12H2,(H,28,30)/t17?,18-/m1/s1.
What are the key properties of N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 490.52 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 67277630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).