N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C22H19F6N3O3S — CID 87221091

IUPACN-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)C(CS(=O)(=O)Cc2c(F)cccc2F)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C22H19F6N3O3S/c23-14-6-4-13(5-7-14)19(22(26,27)28)30-18(20(32)31-21(12-29)8-9-21)11-35(33,34)10-15-16(24)2-1-3-17(15)25/h1-7,18-19,30H,8-11H2,(H,31,32)/t18?,19-/m1/s1
InChIKeyQTUJLNUNFRGPFA-MUMRKEEXSA-N
MW519.47 g/mol
LogP3.45
Rot. Bonds9

About N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 87221091) has the molecular formula C22H19F6N3O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID87221091
Molecular FormulaC22H19F6N3O3S
Molecular Weight519.47 g/mol
Exact Mass519.11
IUPAC NameN-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)C(CS(=O)(=O)Cc2c(F)cccc2F)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C22H19F6N3O3S/c23-14-6-4-13(5-7-14)19(22(26,27)28)30-18(20(32)31-21(12-29)8-9-21)11-35(33,34)10-15-16(24)2-1-3-17(15)25/h1-7,18-19,30H,8-11H2,(H,31,32)/t18?,19-/m1/s1
InChIKeyQTUJLNUNFRGPFA-MUMRKEEXSA-N
XLogP3.45
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 23648284
(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)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 11858046
(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-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972279
(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)-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
(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-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 87221091) is N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)C(CS(=O)(=O)Cc2c(F)cccc2F)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is QTUJLNUNFRGPFA-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H19F6N3O3S/c23-14-6-4-13(5-7-14)19(22(26,27)28)30-18(20(32)31-21(12-29)8-9-21)11-35(33,34)10-15-16(24)2-1-3-17(15)25/h1-7,18-19,30H,8-11H2,(H,31,32)/t18?,19-/m1/s1.
What are the key properties of N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 519.47 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 87221091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).