(2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide

C41H43F3N6O4 — CID 67384605

About (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide

(2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide (PubChem CID 67384605) has the molecular formula C41H43F3N6O4 and a molecular weight of 740.83 g/mol. Its IUPAC name is (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
• PubChem CID: 67384605
• Molecular Formula: C41H43F3N6O4
• Molecular Weight: 740.83 g/mol
• Exact Mass: 740.33
• IUPAC Name: (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
• SMILES: CN(CCOCc1ccc2c(c1)nnn2C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C41H43F3N6O4/c1-47(20-23-54-29-33-12-18-37-36(26-33)45-46-48(37)2)40(52)38(27-31-6-4-3-5-7-31)50(28-32-10-16-35(17-11-32)49-21-24-53-25-22-49)39(51)19-13-30-8-14-34(15-9-30)41(42,43)44/h3-19,26,38H,20-25,27-29H2,1-2H3/b19-13+/t38-/m0/s1
• InChIKey: QNOWGTAUSXZTNA-ZUVNQHQCSA-N
• XLogP: 6.15
• TPSA: 93.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.83
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide (CID 67384605) is (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide is CN(CCOCc1ccc2c(c1)nnn2C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?

The InChIKey is QNOWGTAUSXZTNA-ZUVNQHQCSA-N. The full InChI is InChI=1S/C41H43F3N6O4/c1-47(20-23-54-29-33-12-18-37-36(26-33)45-46-48(37)2)40(52)38(27-31-6-4-3-5-7-31)50(28-32-10-16-35(17-11-32)49-21-24-53-25-22-49)39(51)19-13-30-8-14-34(15-9-30)41(42,43)44/h3-19,26,38H,20-25,27-29H2,1-2H3/b19-13+/t38-/m0/s1.

What are the key properties of (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?

(2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide has a molecular weight of 740.83 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 67384605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).