(2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide

C21H24F5N3O2 — CID 59850366

IUPAC(2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide
SMILESCOc1ccc([C@H](N[C@@H](CC(F)(F)CC2CC2)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1
InChIInChI=1S/C21H24F5N3O2/c1-31-15-6-4-14(5-7-15)17(21(24,25)26)28-16(11-20(22,23)10-13-2-3-13)18(30)29-19(12-27)8-9-19/h4-7,13,16-17,28H,2-3,8-11H2,1H3,(H,29,30)/t16-,17-/m0/s1
InChIKeyLYMYPCXJPPEXPY-IRXDYDNUSA-N
MW445.43 g/mol
LogP4.25
Rot. Bonds10

About (2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide (PubChem CID 59850366) has the molecular formula C21H24F5N3O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide
PubChem CID59850366
Molecular FormulaC21H24F5N3O2
Molecular Weight445.43 g/mol
Exact Mass445.18
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide
SMILESCOc1ccc([C@H](N[C@@H](CC(F)(F)CC2CC2)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1
InChIInChI=1S/C21H24F5N3O2/c1-31-15-6-4-14(5-7-15)17(21(24,25)26)28-16(11-20(22,23)10-13-2-3-13)18(30)29-19(12-27)8-9-19/h4-7,13,16-17,28H,2-3,8-11H2,1H3,(H,29,30)/t16-,17-/m0/s1
InChIKeyLYMYPCXJPPEXPY-IRXDYDNUSA-N
XLogP4.25
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide (CID 59850366) is (2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide is COc1ccc([C@H](N[C@@H](CC(F)(F)CC2CC2)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide?
The InChIKey is LYMYPCXJPPEXPY-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H24F5N3O2/c1-31-15-6-4-14(5-7-15)17(21(24,25)26)28-16(11-20(22,23)10-13-2-3-13)18(30)29-19(12-27)8-9-19/h4-7,13,16-17,28H,2-3,8-11H2,1H3,(H,29,30)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide has a molecular weight of 445.43 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-5-cyclopropyl-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 59850366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).