5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

C29H35F3N4O3 — CID 58081466

IUPAC5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESCOCCN1CCC(CCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C29H35F3N4O3/c1-38-16-14-35-11-6-22(7-12-35)9-15-39-34-20-24-8-13-36-27(21-33-28(36)19-24)25-4-2-3-23(17-25)18-26(37)5-10-29(30,31)32/h2-4,8,13,17,19-22H,5-7,9-12,14-16,18H2,1H3/b34-20-
InChIKeyIQJWKAJLQGLUBM-GXBUFBABSA-N
MW544.62 g/mol
LogP5.55
Rot. Bonds13

About 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 58081466) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
PubChem CID58081466
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC Name5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESCOCCN1CCC(CCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C29H35F3N4O3/c1-38-16-14-35-11-6-22(7-12-35)9-15-39-34-20-24-8-13-36-27(21-33-28(36)19-24)25-4-2-3-23(17-25)18-26(37)5-10-29(30,31)32/h2-4,8,13,17,19-22H,5-7,9-12,14-16,18H2,1H3/b34-20-
InChIKeyIQJWKAJLQGLUBM-GXBUFBABSA-N
XLogP5.55
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 58081466) is 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is COCCN1CCC(CCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.
What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The InChIKey is IQJWKAJLQGLUBM-GXBUFBABSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-38-16-14-35-11-6-22(7-12-35)9-15-39-34-20-24-8-13-36-27(21-33-28(36)19-24)25-4-2-3-23(17-25)18-26(37)5-10-29(30,31)32/h2-4,8,13,17,19-22H,5-7,9-12,14-16,18H2,1H3/b34-20-.
What are the key properties of 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 544.62 g/mol, XLogP of 5.55, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 58081466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).