(3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one

C34H29ClF2N6O — CID 73051392

IUPAC(3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CN(Cc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)C/C1=C\c1ccc(F)cc1
InChIInChI=1S/C34H29ClF2N6O/c35-27-6-11-31-32(12-14-39-33(31)18-27)38-13-1-15-43-22-30(40-41-43)21-42-19-25(16-23-2-7-28(36)8-3-23)34(44)26(20-42)17-24-4-9-29(37)10-5-24/h2-12,14,16-18,22H,1,13,15,19-21H2,(H,38,39)/b25-16+,26-17+
InChIKeyHXXMJRXSYQKHIE-ZZZAPRPPSA-N
MW611.10 g/mol
LogP6.81
Rot. Bonds9

About (3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one

(3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one (PubChem CID 73051392) has the molecular formula C34H29ClF2N6O and a molecular weight of 611.10 g/mol. Its IUPAC name is (3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
PubChem CID73051392
Molecular FormulaC34H29ClF2N6O
Molecular Weight611.10 g/mol
Exact Mass610.21
IUPAC Name(3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CN(Cc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)C/C1=C\c1ccc(F)cc1
InChIInChI=1S/C34H29ClF2N6O/c35-27-6-11-31-32(12-14-39-33(31)18-27)38-13-1-15-43-22-30(40-41-43)21-42-19-25(16-23-2-7-28(36)8-3-23)34(44)26(20-42)17-24-4-9-29(37)10-5-24/h2-12,14,16-18,22H,1,13,15,19-21H2,(H,38,39)/b25-16+,26-17+
InChIKeyHXXMJRXSYQKHIE-ZZZAPRPPSA-N
XLogP6.81
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.10
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', '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 (3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one (CID 73051392) is (3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one is O=C1/C(=C/c2ccc(F)cc2)CN(Cc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)C/C1=C\c1ccc(F)cc1.
What is the InChIKey of (3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The InChIKey is HXXMJRXSYQKHIE-ZZZAPRPPSA-N. The full InChI is InChI=1S/C34H29ClF2N6O/c35-27-6-11-31-32(12-14-39-33(31)18-27)38-13-1-15-43-22-30(40-41-43)21-42-19-25(16-23-2-7-28(36)8-3-23)34(44)26(20-42)17-24-4-9-29(37)10-5-24/h2-12,14,16-18,22H,1,13,15,19-21H2,(H,38,39)/b25-16+,26-17+.
What are the key properties of (3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one has a molecular weight of 611.10 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 73051392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).