[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate

C19H18F3N3O4 — CID 8887195

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O4/c1-12(23-18(28)25-14-5-3-2-4-6-14)17(27)29-11-16(26)24-15-9-7-13(8-10-15)19(20,21)22/h2-10,12H,11H2,1H3,(H,24,26)(H2,23,25,28)/t12-/m0/s1
InChIKeySGGYTMIVSWVKBP-LBPRGKRZSA-N
MW409.36 g/mol
LogP3.40
Rot. Bonds6

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887195) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887195
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O4/c1-12(23-18(28)25-14-5-3-2-4-6-14)17(27)29-11-16(26)24-15-9-7-13(8-10-15)19(20,21)22/h2-10,12H,11H2,1H3,(H,24,26)(H2,23,25,28)/t12-/m0/s1
InChIKeySGGYTMIVSWVKBP-LBPRGKRZSA-N
XLogP3.40
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887341
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887345
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887651
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887138
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8980932
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2594012
1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 64994242
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
2-propan-2-yloxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 112686648
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887195) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate is C[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is SGGYTMIVSWVKBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-12(23-18(28)25-14-5-3-2-4-6-14)17(27)29-11-16(26)24-15-9-7-13(8-10-15)19(20,21)22/h2-10,12H,11H2,1H3,(H,24,26)(H2,23,25,28)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 409.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).