2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C21H19F3N2OS — CID 8769028

IUPAC2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCc1ccc([C@H](NCC(=O)Nc2ccc(F)c(F)c2F)c2cccs2)cc1
InChIInChI=1S/C21H19F3N2OS/c1-2-13-5-7-14(8-6-13)21(17-4-3-11-28-17)25-12-18(27)26-16-10-9-15(22)19(23)20(16)24/h3-11,21,25H,2,12H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyQHIILNZQKCUHGF-NRFANRHFSA-N
MW404.46 g/mol
LogP5.05
Rot. Bonds7

About 2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 8769028) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID8769028
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCc1ccc([C@H](NCC(=O)Nc2ccc(F)c(F)c2F)c2cccs2)cc1
InChIInChI=1S/C21H19F3N2OS/c1-2-13-5-7-14(8-6-13)21(17-4-3-11-28-17)25-12-18(27)26-16-10-9-15(22)19(23)20(16)24/h3-11,21,25H,2,12H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyQHIILNZQKCUHGF-NRFANRHFSA-N
XLogP5.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9050475
(2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8769313
N-(2,4-difluorophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051750
methyl N-[2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]acetyl]carbamate
CID 8769482
2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8769647
2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(phenylcarbamoyl)acetamide
CID 8769587
2-[[(4-chlorophenyl)-phenylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 4858348
N-(2,5-dichlorophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051761
N-[2-(2-ethylanilino)-2-oxoethyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8869119
N-(2-bromophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051902
N-(2-methoxyphenyl)-2-[[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
CID 41088668
N-[2-(ethylamino)-2-oxoethyl]-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9136383

Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 8769028) is 2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is CCc1ccc([C@H](NCC(=O)Nc2ccc(F)c(F)c2F)c2cccs2)cc1.
What is the InChIKey of 2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is QHIILNZQKCUHGF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c1-2-13-5-7-14(8-6-13)21(17-4-3-11-28-17)25-12-18(27)26-16-10-9-15(22)19(23)20(16)24/h3-11,21,25H,2,12H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of 2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 404.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 8769028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).