(2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

C17H13F7N2O2 — CID 157370728

IUPAC(2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(C[C@H](N)C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C17H13F7N2O2/c1-28-8-4-2-7(3-5-8)6-9(25)16(27)26-15-13(20)11(18)10(17(22,23)24)12(19)14(15)21/h2-5,9H,6,25H2,1H3,(H,26,27)/t9-/m0/s1
InChIKeyBJSPLEHTHRQDIL-VIFPVBQESA-N
MW410.29 g/mol
LogP3.78
Rot. Bonds5

About (2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

(2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 157370728) has the molecular formula C17H13F7N2O2 and a molecular weight of 410.29 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID157370728
Molecular FormulaC17H13F7N2O2
Molecular Weight410.29 g/mol
Exact Mass410.09
IUPAC Name(2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(C[C@H](N)C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C17H13F7N2O2/c1-28-8-4-2-7(3-5-8)6-9(25)16(27)26-15-13(20)11(18)10(17(22,23)24)12(19)14(15)21/h2-5,9H,6,25H2,1H3,(H,26,27)/t9-/m0/s1
InChIKeyBJSPLEHTHRQDIL-VIFPVBQESA-N
XLogP3.78
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 162594959
(2S)-2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 66750831
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid
CID 169082247
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 131737036
methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate
CID 10885081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (CID 157370728) is (2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is COc1ccc(C[C@H](N)C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BJSPLEHTHRQDIL-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13F7N2O2/c1-28-8-4-2-7(3-5-8)6-9(25)16(27)26-15-13(20)11(18)10(17(22,23)24)12(19)14(15)21/h2-5,9H,6,25H2,1H3,(H,26,27)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 410.29 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 157370728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).