(2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide

C16H17F3N2O2 — CID 9102269

IUPAC(2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)o1
InChIInChI=1S/C16H17F3N2O2/c1-9-4-5-11(23-9)8-21(3)10(2)16(22)20-13-7-6-12(17)14(18)15(13)19/h4-7,10H,8H2,1-3H3,(H,20,22)/t10-/m0/s1
InChIKeyYKQDZTBRVQOKGS-JTQLQIEISA-N
MW326.32 g/mol
LogP3.46
Rot. Bonds5

About (2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 9102269) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is (2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID9102269
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name(2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)o1
InChIInChI=1S/C16H17F3N2O2/c1-9-4-5-11(23-9)8-21(3)10(2)16(22)20-13-7-6-12(17)14(18)15(13)19/h4-7,10H,8H2,1-3H3,(H,20,22)/t10-/m0/s1
InChIKeyYKQDZTBRVQOKGS-JTQLQIEISA-N
XLogP3.46
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.46
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
(2S)-2-[furan-2-ylmethyl(methyl)amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 26518608
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 2439515
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8712385
(2R)-N-(2-cyanophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanamide
CID 9102232
N-(3-chlorophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanamide
CID 17436769
(2R)-2-[(3-chlorophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9251072
(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9169420
(2R)-2-[methyl(2-phenoxyethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8797312
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9436914
(2R)-N-(3-cyanophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanamide
CID 9102045
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8718481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide (CID 9102269) is (2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide is Cc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)o1.
What is the InChIKey of (2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is YKQDZTBRVQOKGS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-9-4-5-11(23-9)8-21(3)10(2)16(22)20-13-7-6-12(17)14(18)15(13)19/h4-7,10H,8H2,1-3H3,(H,20,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 326.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 9102269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).