N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide

C22H25F3N4O — CID 91468614

IUPACN-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
SMILESCc1ccc(-c2ccc([C@H](NC(CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H25F3N4O/c1-14(2)12-19(21(30)27-11-10-26)29-20(22(23,24)25)17-8-6-16(7-9-17)18-5-4-15(3)28-13-18/h4-9,13-14,19-20,29H,11-12H2,1-3H3,(H,27,30)/t19?,20-/m0/s1
InChIKeyQPGYZXLFKZLFGI-ANYOKISRSA-N
MW418.46 g/mol
LogP4.30
Rot. Bonds8

About N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide

N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide (PubChem CID 91468614) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
PubChem CID91468614
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC NameN-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
SMILESCc1ccc(-c2ccc([C@H](NC(CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H25F3N4O/c1-14(2)12-19(21(30)27-11-10-26)29-20(22(23,24)25)17-8-6-16(7-9-17)18-5-4-15(3)28-13-18/h4-9,13-14,19-20,29H,11-12H2,1-3H3,(H,27,30)/t19?,20-/m0/s1
InChIKeyQPGYZXLFKZLFGI-ANYOKISRSA-N
XLogP4.30
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
CID 87345858
(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)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 87345511
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methylpropanoyl)phenyl]ethyl]amino]pentanamide
CID 87345360
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dimethoxyphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 10195359
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)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethyl]amino]pentanamide
CID 90266125
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide
CID 10216537
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
(2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide
CID 67298726
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide (CID 91468614) is N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide is Cc1ccc(-c2ccc([C@H](NC(CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cn1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is QPGYZXLFKZLFGI-ANYOKISRSA-N. The full InChI is InChI=1S/C22H25F3N4O/c1-14(2)12-19(21(30)27-11-10-26)29-20(22(23,24)25)17-8-6-16(7-9-17)18-5-4-15(3)28-13-18/h4-9,13-14,19-20,29H,11-12H2,1-3H3,(H,27,30)/t19?,20-/m0/s1.
What are the key properties of N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide?
N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 418.46 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 91468614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).