(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide

C18H16BrF3N2O3 — CID 99787838

IUPAC(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CNC(=O)[C@@H](O)Cc1cccc(C(F)(F)F)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H16BrF3N2O3/c19-13-4-6-14(7-5-13)24-16(26)10-23-17(27)15(25)9-11-2-1-3-12(8-11)18(20,21)22/h1-8,15,25H,9-10H2,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyJUVODKXCGAKBJQ-HNNXBMFYSA-N
MW445.24 g/mol
LogP3.13
Rot. Bonds6

About (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide

(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 99787838) has the molecular formula C18H16BrF3N2O3 and a molecular weight of 445.24 g/mol. Its IUPAC name is (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID99787838
Molecular FormulaC18H16BrF3N2O3
Molecular Weight445.24 g/mol
Exact Mass444.03
IUPAC Name(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CNC(=O)[C@@H](O)Cc1cccc(C(F)(F)F)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H16BrF3N2O3/c19-13-4-6-14(7-5-13)24-16(26)10-23-17(27)15(25)9-11-2-1-3-12(8-11)18(20,21)22/h1-8,15,25H,9-10H2,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyJUVODKXCGAKBJQ-HNNXBMFYSA-N
XLogP3.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.24
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 70068560
2-(4-bromoanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7492486
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4848940
N-(4-anilinophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 161345978
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42765964
(2R)-2-hydroxy-N-[(1-phenylsulfanylcyclopropyl)methyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 99787850
2-hydroxy-N-[(1-phenylsulfanylcyclopropyl)methyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 91649850
N-(4-bromophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199175
N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-phenylacetamide
CID 26686373
N-methyl-2-[4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetamide
CID 38402676
2-ethyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]butanamide
CID 112999463

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide (CID 99787838) is (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide is O=C(CNC(=O)[C@@H](O)Cc1cccc(C(F)(F)F)c1)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JUVODKXCGAKBJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16BrF3N2O3/c19-13-4-6-14(7-5-13)24-16(26)10-23-17(27)15(25)9-11-2-1-3-12(8-11)18(20,21)22/h1-8,15,25H,9-10H2,(H,23,27)(H,24,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide?
(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 445.24 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 99787838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).