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

C21H24F3N3OS — CID 10216537

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide
SMILESCc1ccsc1-c1ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N3OS/c1-13(2)12-17(20(28)26-10-9-25)27-19(21(22,23)24)16-6-4-15(5-7-16)18-14(3)8-11-29-18/h4-8,11,13,17,19,27H,10,12H2,1-3H3,(H,26,28)/t17-,19-/m0/s1
InChIKeyDKPVOBXRAGTXKO-HKUYNNGSSA-N
MW423.50 g/mol
LogP4.97
Rot. Bonds8

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide (PubChem CID 10216537) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide
PubChem CID10216537
Molecular FormulaC21H24F3N3OS
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide
SMILESCc1ccsc1-c1ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N3OS/c1-13(2)12-17(20(28)26-10-9-25)27-19(21(22,23)24)16-6-4-15(5-7-16)18-14(3)8-11-29-18/h4-8,11,13,17,19,27H,10,12H2,1-3H3,(H,26,28)/t17-,19-/m0/s1
InChIKeyDKPVOBXRAGTXKO-HKUYNNGSSA-N
XLogP4.97
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.97
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
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(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methylpropanoyl)phenyl]ethyl]amino]pentanamide
CID 87345360
N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
CID 91468614
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-propan-2-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152443
(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
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(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)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethyl]amino]pentanamide
CID 90266125
(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pentanamide
CID 157131273
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345585

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide (CID 10216537) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide is Cc1ccsc1-c1ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide?
The InChIKey is DKPVOBXRAGTXKO-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c1-13(2)12-17(20(28)26-10-9-25)27-19(21(22,23)24)16-6-4-15(5-7-16)18-14(3)8-11-29-18/h4-8,11,13,17,19,27H,10,12H2,1-3H3,(H,26,28)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide has a molecular weight of 423.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 10216537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).