(2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide

C40H44F3N5O4 — CID 46209119

IUPAC(2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide
SMILESCOCCNc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)N(Cc2ccc(N3CCOCC3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C40H44F3N5O4/c1-46(28-32-8-14-34(15-9-32)44-20-23-51-2)39(50)36(26-30-6-4-3-5-7-30)48(29-33-10-16-35(17-11-33)47-21-24-52-25-22-47)38(49)19-13-31-12-18-37(45-27-31)40(41,42)43/h3-19,27,36,44H,20-26,28-29H2,1-2H3/b19-13+/t36-/m0/s1
InChIKeyUEVIXURBBJDSCB-VXTUVJIMSA-N
MW715.82 g/mol
LogP6.31
Rot. Bonds15

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

(2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide (PubChem CID 46209119) has the molecular formula C40H44F3N5O4 and a molecular weight of 715.82 g/mol. Its IUPAC name is (2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide
PubChem CID46209119
Molecular FormulaC40H44F3N5O4
Molecular Weight715.82 g/mol
Exact Mass715.33
IUPAC Name(2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide
SMILESCOCCNc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)N(Cc2ccc(N3CCOCC3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C40H44F3N5O4/c1-46(28-32-8-14-34(15-9-32)44-20-23-51-2)39(50)36(26-30-6-4-3-5-7-30)48(29-33-10-16-35(17-11-33)47-21-24-52-25-22-47)38(49)19-13-31-12-18-37(45-27-31)40(41,42)43/h3-19,27,36,44H,20-26,28-29H2,1-2H3/b19-13+/t36-/m0/s1
InChIKeyUEVIXURBBJDSCB-VXTUVJIMSA-N
XLogP6.31
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.82
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide (CID 46209119) is (2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide is COCCNc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)N(Cc2ccc(N3CCOCC3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of (2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The InChIKey is UEVIXURBBJDSCB-VXTUVJIMSA-N. The full InChI is InChI=1S/C40H44F3N5O4/c1-46(28-32-8-14-34(15-9-32)44-20-23-51-2)39(50)36(26-30-6-4-3-5-7-30)48(29-33-10-16-35(17-11-33)47-21-24-52-25-22-47)38(49)19-13-31-12-18-37(45-27-31)40(41,42)43/h3-19,27,36,44H,20-26,28-29H2,1-2H3/b19-13+/t36-/m0/s1.
What are the key properties of (2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
(2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide has a molecular weight of 715.82 g/mol, XLogP of 6.31, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(2-methoxyethylamino)phenyl]methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 46209119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).