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

C30H30F3N3O4 — CID 67384488

IUPACmethyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C30H30F3N3O4/c1-39-29(38)26(19-22-5-3-2-4-6-22)36(21-24-7-11-25(12-8-24)35-15-17-40-18-16-35)28(37)14-10-23-9-13-27(34-20-23)30(31,32)33/h2-14,20,26H,15-19,21H2,1H3/b14-10+/t26-/m0/s1
InChIKeyLEIGUNVVSAVIDC-MQVOTRGWSA-N
MW553.58 g/mol
LogP4.76
Rot. Bonds9

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

methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 67384488) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID67384488
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Namemethyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C30H30F3N3O4/c1-39-29(38)26(19-22-5-3-2-4-6-22)36(21-24-7-11-25(12-8-24)35-15-17-40-18-16-35)28(37)14-10-23-9-13-27(34-20-23)30(31,32)33/h2-14,20,26H,15-19,21H2,1H3/b14-10+/t26-/m0/s1
InChIKeyLEIGUNVVSAVIDC-MQVOTRGWSA-N
XLogP4.76
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate (CID 67384488) is methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)nc1.
What is the InChIKey of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is LEIGUNVVSAVIDC-MQVOTRGWSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-39-29(38)26(19-22-5-3-2-4-6-22)36(21-24-7-11-25(12-8-24)35-15-17-40-18-16-35)28(37)14-10-23-9-13-27(34-20-23)30(31,32)33/h2-14,20,26H,15-19,21H2,1H3/b14-10+/t26-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 553.58 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67384488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).