(3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid

C21H15F4NO4S — CID 11305534

IUPAC(3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1)c1ccccc1
InChIInChI=1S/C21H15F4NO4S/c22-19-15(12-6-8-14(9-7-12)30-21(23,24)25)10-17(31-19)20(29)26-16(11-18(27)28)13-4-2-1-3-5-13/h1-10,16H,11H2,(H,26,29)(H,27,28)/t16-/m1/s1
InChIKeyZWTCEEUJIZBEBZ-MRXNPFEDSA-N
MW453.41 g/mol
LogP5.40
Rot. Bonds7

About (3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid

(3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 11305534) has the molecular formula C21H15F4NO4S and a molecular weight of 453.41 g/mol. Its IUPAC name is (3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID11305534
Molecular FormulaC21H15F4NO4S
Molecular Weight453.41 g/mol
Exact Mass453.07
IUPAC Name(3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1)c1ccccc1
InChIInChI=1S/C21H15F4NO4S/c22-19-15(12-6-8-14(9-7-12)30-21(23,24)25)10-17(31-19)20(29)26-16(11-18(27)28)13-4-2-1-3-5-13/h1-10,16H,11H2,(H,26,29)(H,27,28)/t16-/m1/s1
InChIKeyZWTCEEUJIZBEBZ-MRXNPFEDSA-N
XLogP5.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Propionic acid, 3-(4-methoxyphenyl)-3-[(thiophene-2-carbonyl)amino]-
CID 3242317
trans-4-((4-(4-(Trifluoromethoxy)phenyl)thiophene-2-carboxamido)methyl)cyclohexanecarboxylic acid
CID 10387791
(R)-Phenyl-{[4-(4-trifluoromethoxy-phenyl)-thiophene-2-carbonyl]-amino}-acetic acid
CID 11327633
trans-4-((5-Fluoro-4-(4-(trifluoromethoxy)phenyl)thiophene-2-carboxamido)methyl)cyclohexanecarboxylic acid
CID 11487618
(R)-N-(3-amino-3-oxo-1-phenylpropyl)-5-fluoro-4-(4-(trifluoromethoxy)phenyl)thiophene-2-carboxamide
CID 53318212
4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138671613
4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138671692
N-[(4-methoxyphenyl)methyl]-5-(2,2,3,3,3-pentafluoropropanoyl)thiophene-2-carboxamide
CID 25023806
5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44525180
N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527334
3-[4-[[5-(1,2,3,4-Tetrahydronaphthalen-1-ylcarbamoyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
CID 145951164
3-(4-Ethoxyphenyl)-3-(2-thienylcarbonylamino)propanoic acid
CID 3673913

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid (CID 11305534) is (3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1)c1ccccc1.
What is the InChIKey of (3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZWTCEEUJIZBEBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H15F4NO4S/c22-19-15(12-6-8-14(9-7-12)30-21(23,24)25)10-17(31-19)20(29)26-16(11-18(27)28)13-4-2-1-3-5-13/h1-10,16H,11H2,(H,26,29)(H,27,28)/t16-/m1/s1.
What are the key properties of (3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
(3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 453.41 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11305534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).