(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide

C18H19F3N2OS — CID 2439515

IUPAC(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCSc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H19F3N2OS/c1-11(23(2)10-12-4-6-13(25-3)7-5-12)18(24)22-15-9-8-14(19)16(20)17(15)21/h4-9,11H,10H2,1-3H3,(H,22,24)/t11-/m0/s1
InChIKeyWFAZXEWVHDOIAC-NSHDSACASA-N
MW368.42 g/mol
LogP4.28
Rot. Bonds6

About (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 2439515) has the molecular formula C18H19F3N2OS and a molecular weight of 368.42 g/mol. Its IUPAC name is (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID2439515
Molecular FormulaC18H19F3N2OS
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCSc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H19F3N2OS/c1-11(23(2)10-12-4-6-13(25-3)7-5-12)18(24)22-15-9-8-14(19)16(20)17(15)21/h4-9,11H,10H2,1-3H3,(H,22,24)/t11-/m0/s1
InChIKeyWFAZXEWVHDOIAC-NSHDSACASA-N
XLogP4.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-methoxyphenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 2574471
N-(2-fluorophenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 46801756
(2R)-2-[(3-chlorophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9251072
(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594903
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8712385
(2R)-N-(5-chloro-2-pyridinyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 51924065
(2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9102269
(2R)-N-cyclopropyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594722
2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9198919
(2R)-2-[methyl(2-phenoxyethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8797312
N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
CID 55557683
(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9169420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide (CID 2439515) is (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide is CSc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is WFAZXEWVHDOIAC-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F3N2OS/c1-11(23(2)10-12-4-6-13(25-3)7-5-12)18(24)22-15-9-8-14(19)16(20)17(15)21/h4-9,11H,10H2,1-3H3,(H,22,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 368.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 2439515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).