(2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide

C22H22F5N3OS — CID 87345449

IUPAC(2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCSc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(F)F)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H22F5N3OS/c1-21(23,24)13-18(20(31)29-12-11-28)30-19(22(25,26)27)16-5-3-14(4-6-16)15-7-9-17(32-2)10-8-15/h3-10,18-19,30H,12-13H2,1-2H3,(H,29,31)/t18-,19-/m0/s1
InChIKeyPSFDZDSMPNODAW-OALUTQOASA-N
MW471.50 g/mol
LogP5.32
Rot. Bonds9

About (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 87345449) has the molecular formula C22H22F5N3OS and a molecular weight of 471.50 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID87345449
Molecular FormulaC22H22F5N3OS
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name(2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCSc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(F)F)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H22F5N3OS/c1-21(23,24)13-18(20(31)29-12-11-28)30-19(22(25,26)27)16-5-3-14(4-6-16)15-7-9-17(32-2)10-8-15/h3-10,18-19,30H,12-13H2,1-2H3,(H,29,31)/t18-,19-/m0/s1
InChIKeyPSFDZDSMPNODAW-OALUTQOASA-N
XLogP5.32
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345649
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
(2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 142603082
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)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 59715492
(2S)-N-(cyanomethyl)-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345303
1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide
CID 11376203
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 10095299
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 87345511
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 87951733
N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
CID 91468614

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide (CID 87345449) is (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide is CSc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(F)F)C(=O)NCC#N)C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is PSFDZDSMPNODAW-OALUTQOASA-N. The full InChI is InChI=1S/C22H22F5N3OS/c1-21(23,24)13-18(20(31)29-12-11-28)30-19(22(25,26)27)16-5-3-14(4-6-16)15-7-9-17(32-2)10-8-15/h3-10,18-19,30H,12-13H2,1-2H3,(H,29,31)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 471.50 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 87345449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).