1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide

C34H35F3N6O4 — CID 127047435

IUPAC1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H35F3N6O4/c1-41-22-28(19-29(41)32(45)38-13-14-43-15-17-47-18-16-43)40-33(46)30-20-27(21-42(30)2)39-31(44)25-9-5-23(6-10-25)3-4-24-7-11-26(12-8-24)34(35,36)37/h3-12,19-22H,13-18H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/b4-3+
InChIKeyHPJVWFQCXLNZQY-ONEGZZNKSA-N
MW648.69 g/mol
LogP5.12
Rot. Bonds10

About 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide

1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 127047435) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide
PubChem CID127047435
Molecular FormulaC34H35F3N6O4
Molecular Weight648.69 g/mol
Exact Mass648.27
IUPAC Name1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H35F3N6O4/c1-41-22-28(19-29(41)32(45)38-13-14-43-15-17-47-18-16-43)40-33(46)30-20-27(21-42(30)2)39-31(44)25-9-5-23(6-10-25)3-4-24-7-11-26(12-8-24)34(35,36)37/h3-12,19-22H,13-18H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/b4-3+
InChIKeyHPJVWFQCXLNZQY-ONEGZZNKSA-N
XLogP5.12
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 127047435) is 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The InChIKey is HPJVWFQCXLNZQY-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H35F3N6O4/c1-41-22-28(19-29(41)32(45)38-13-14-43-15-17-47-18-16-43)40-33(46)30-20-27(21-42(30)2)39-31(44)25-9-5-23(6-10-25)3-4-24-7-11-26(12-8-24)34(35,36)37/h3-12,19-22H,13-18H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/b4-3+.
What are the key properties of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 648.69 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 127047435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).