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

C22H21F3N2OS — CID 8769313

IUPAC(2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCCc1ccc([C@@H](N[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c2cccs2)cc1
InChIInChI=1S/C22H21F3N2OS/c1-3-14-6-8-15(9-7-14)21(18-5-4-12-29-18)26-13(2)22(28)27-17-11-10-16(23)19(24)20(17)25/h4-13,21,26H,3H2,1-2H3,(H,27,28)/t13-,21+/m0/s1
InChIKeyMLENFPSMTBYCBQ-YEJXKQKISA-N
MW418.48 g/mol
LogP5.43
Rot. Bonds7

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

(2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 8769313) has the molecular formula C22H21F3N2OS and a molecular weight of 418.48 g/mol. Its IUPAC name is (2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID8769313
Molecular FormulaC22H21F3N2OS
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name(2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCCc1ccc([C@@H](N[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c2cccs2)cc1
InChIInChI=1S/C22H21F3N2OS/c1-3-14-6-8-15(9-7-14)21(18-5-4-12-29-18)26-13(2)22(28)27-17-11-10-16(23)19(24)20(17)25/h4-13,21,26H,3H2,1-2H3,(H,27,28)/t13-,21+/m0/s1
InChIKeyMLENFPSMTBYCBQ-YEJXKQKISA-N
XLogP5.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.43
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-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8769028
(2R)-N-carbamoyl-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769401
(2R)-N-carbamoyl-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769399
(2R)-N-cyclopropyl-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769306
(2R)-N-(4-cyanophenyl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769334
(2R)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8769242
2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9050475
(2R)-N-(4-chlorophenyl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051206
4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide
CID 9136265
(2R)-N-(2-phenylphenyl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051044
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8718481
methyl N-[(2S)-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]carbamate
CID 9136375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide (CID 8769313) is (2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide is CCc1ccc([C@@H](N[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c2cccs2)cc1.
What is the InChIKey of (2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is MLENFPSMTBYCBQ-YEJXKQKISA-N. The full InChI is InChI=1S/C22H21F3N2OS/c1-3-14-6-8-15(9-7-14)21(18-5-4-12-29-18)26-13(2)22(28)27-17-11-10-16(23)19(24)20(17)25/h4-13,21,26H,3H2,1-2H3,(H,27,28)/t13-,21+/m0/s1.
What are the key properties of (2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 418.48 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 8769313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).