(2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide

C24H24F5N3O — CID 142727456

IUPAC(2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide
SMILESN#CC1(NC(=O)[C@H](CCC(F)(F)Cc2ccccc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C24H24F5N3O/c25-23(26,15-17-7-3-1-4-8-17)12-11-19(21(33)32-22(16-30)13-14-22)31-20(24(27,28)29)18-9-5-2-6-10-18/h1-10,19-20,31H,11-15H2,(H,32,33)/t19-,20-/m0/s1
InChIKeyMOHVOURFJAOSDS-PMACEKPBSA-N
MW465.47 g/mol
LogP5.08
Rot. Bonds10

About (2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide

(2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide (PubChem CID 142727456) has the molecular formula C24H24F5N3O and a molecular weight of 465.47 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide
PubChem CID142727456
Molecular FormulaC24H24F5N3O
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide
SMILESN#CC1(NC(=O)[C@H](CCC(F)(F)Cc2ccccc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C24H24F5N3O/c25-23(26,15-17-7-3-1-4-8-17)12-11-19(21(33)32-22(16-30)13-14-22)31-20(24(27,28)29)18-9-5-2-6-10-18/h1-10,19-20,31H,11-15H2,(H,32,33)/t19-,20-/m0/s1
InChIKeyMOHVOURFJAOSDS-PMACEKPBSA-N
XLogP5.08
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012
(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
N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfanyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide
CID 143204780
(2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 70193513
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 11577510
(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
CID 87345222
(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide
CID 11202183
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 73034400
(2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide
CID 160798167
(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide
CID 11315640

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide (CID 142727456) is (2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide is N#CC1(NC(=O)[C@H](CCC(F)(F)Cc2ccccc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide?
The InChIKey is MOHVOURFJAOSDS-PMACEKPBSA-N. The full InChI is InChI=1S/C24H24F5N3O/c25-23(26,15-17-7-3-1-4-8-17)12-11-19(21(33)32-22(16-30)13-14-22)31-20(24(27,28)29)18-9-5-2-6-10-18/h1-10,19-20,31H,11-15H2,(H,32,33)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide?
(2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide has a molecular weight of 465.47 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide is sourced from PubChem (CID 142727456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).