(2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid

C29H28F3N3O4 — CID 67369484

IUPAC(2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H28F3N3O4/c30-29(31,32)26-12-8-22(19-33-26)9-13-27(36)35(25(28(37)38)18-21-4-2-1-3-5-21)20-23-6-10-24(11-7-23)34-14-16-39-17-15-34/h1-13,19,25H,14-18,20H2,(H,37,38)/t25-/m0/s1
InChIKeyIHWZPJXXOSNCPY-VWLOTQADSA-N
MW539.55 g/mol
LogP4.67
Rot. Bonds9

About (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid

(2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 67369484) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID67369484
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name(2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H28F3N3O4/c30-29(31,32)26-12-8-22(19-33-26)9-13-27(36)35(25(28(37)38)18-21-4-2-1-3-5-21)20-23-6-10-24(11-7-23)34-14-16-39-17-15-34/h1-13,19,25H,14-18,20H2,(H,37,38)/t25-/m0/s1
InChIKeyIHWZPJXXOSNCPY-VWLOTQADSA-N
XLogP4.67
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Oxo-2-phenyl-acetyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 15380464
1-(2-Oxo-2-phenyl-acetyl)-piperidine-2-carboxylic acid 1-(3-phenyl-propyl)-4-pyridin-2-yl-butyl ester
CID 9936215
N-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(oxan-3-yl)-4-pyridin-2-ylbenzamide
CID 54752777
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 9821223
ethyl 2-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70683636
(e)-(N-{3-[6-(trifluoromethyl)pyridin-3-yl]acryloyl}prolyl)phenylalanine
CID 172645874
methyl 2-(4-fluoro-N-(4-fluorobenzoyl)anilino)-2-pyridin-3-ylacetate
CID 177693682
methyl (2S)-2-[fluoromethyl-(2-fluoropyridine-4-carbonyl)amino]-3-phenylpropanoate
CID 177853241
[2-(2-Phenylethyl)morpholin-4-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 72737762
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023122
3-(4-Pyridin-4-ylphenyl)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]propanoic acid
CID 21921811
7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid)
CID 23156838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 67369484) is (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is IHWZPJXXOSNCPY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c30-29(31,32)26-12-8-22(19-33-26)9-13-27(36)35(25(28(37)38)18-21-4-2-1-3-5-21)20-23-6-10-24(11-7-23)34-14-16-39-17-15-34/h1-13,19,25H,14-18,20H2,(H,37,38)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 539.55 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67369484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).