(2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide

C22H23F4N3O — CID 143398503

IUPAC(2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(c1ccc(-c2c(F)cccc2F)cc1)C(F)F)C(=O)NCC#N
InChIInChI=1S/C22H23F4N3O/c1-13(2)12-18(22(30)28-11-10-27)29-20(21(25)26)15-8-6-14(7-9-15)19-16(23)4-3-5-17(19)24/h3-9,13,18,20-21,29H,11-12H2,1-2H3,(H,28,30)/t18-,20?/m0/s1
InChIKeyKHYIYVWEWLBJLA-LROBGIAVSA-N
MW421.44 g/mol
LogP4.58
Rot. Bonds9

About (2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide

(2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide (PubChem CID 143398503) has the molecular formula C22H23F4N3O and a molecular weight of 421.44 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide
PubChem CID143398503
Molecular FormulaC22H23F4N3O
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name(2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(c1ccc(-c2c(F)cccc2F)cc1)C(F)F)C(=O)NCC#N
InChIInChI=1S/C22H23F4N3O/c1-13(2)12-18(22(30)28-11-10-27)29-20(21(25)26)15-8-6-14(7-9-15)19-16(23)4-3-5-17(19)24/h3-9,13,18,20-21,29H,11-12H2,1-2H3,(H,28,30)/t18-,20?/m0/s1
InChIKeyKHYIYVWEWLBJLA-LROBGIAVSA-N
XLogP4.58
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
CID 59715505
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethyl]amino]pentanamide
CID 90266125
(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345649
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
CID 87345858
N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
CID 91468614
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]pentanamide
CID 74078087
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methylpropanoyl)phenyl]ethyl]amino]pentanamide
CID 87345360
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-propan-2-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152443
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide
CID 10216537
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 87345511

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide (CID 143398503) is (2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(c1ccc(-c2c(F)cccc2F)cc1)C(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide?
The InChIKey is KHYIYVWEWLBJLA-LROBGIAVSA-N. The full InChI is InChI=1S/C22H23F4N3O/c1-13(2)12-18(22(30)28-11-10-27)29-20(21(25)26)15-8-6-14(7-9-15)19-16(23)4-3-5-17(19)24/h3-9,13,18,20-21,29H,11-12H2,1-2H3,(H,28,30)/t18-,20?/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide has a molecular weight of 421.44 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 143398503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).