N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide

C28H28F2N4O2 — CID 87616402

IUPACN-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide
SMILESCC(=O)N(C)/N=C(\c1ccc(CN2CCC3(CC2)OCc2ccncc23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H28F2N4O2/c1-19(35)33(2)32-27(22-7-8-25(29)26(30)15-22)21-5-3-20(4-6-21)17-34-13-10-28(11-14-34)24-16-31-12-9-23(24)18-36-28/h3-9,12,15-16H,10-11,13-14,17-18H2,1-2H3/b32-27+
InChIKeyLRYCVEOHOHJBAF-QVAGMWBUSA-N
MW490.55 g/mol
LogP4.61
Rot. Bonds5

About N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide

N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide (PubChem CID 87616402) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide
PubChem CID87616402
Molecular FormulaC28H28F2N4O2
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC NameN-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide
SMILESCC(=O)N(C)/N=C(\c1ccc(CN2CCC3(CC2)OCc2ccncc23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H28F2N4O2/c1-19(35)33(2)32-27(22-7-8-25(29)26(30)15-22)21-5-3-20(4-6-21)17-34-13-10-28(11-14-34)24-16-31-12-9-23(24)18-36-28/h3-9,12,15-16H,10-11,13-14,17-18H2,1-2H3/b32-27+
InChIKeyLRYCVEOHOHJBAF-QVAGMWBUSA-N
XLogP4.61
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(3,4-difluorophenyl)-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide
CID 87186358
N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide
CID 87649970
N-[[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide
CID 87649971
1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]
CID 66873181
N-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 66873108
1-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methyl]pyridin-2-one
CID 66873195
N-[(S)-(3,4-difluorophenyl)-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]methyl]cyclobutanecarboxamide
CID 66873139
(S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 123707733
3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile
CID 91135668
(E)-3-(4-chlorophenyl)-1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylprop-2-en-1-one
CID 166307470
N-[3-[1-[[4-(3,4-difluorobenzoyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]phenyl]acetamide
CID 143782056
(3,4-difluorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724260

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide?
The IUPAC name of N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide (CID 87616402) is N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide.
What is the SMILES notation for N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide?
The canonical SMILES for N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide is CC(=O)N(C)/N=C(\c1ccc(CN2CCC3(CC2)OCc2ccncc23)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide?
The InChIKey is LRYCVEOHOHJBAF-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c1-19(35)33(2)32-27(22-7-8-25(29)26(30)15-22)21-5-3-20(4-6-21)17-34-13-10-28(11-14-34)24-16-31-12-9-23(24)18-36-28/h3-9,12,15-16H,10-11,13-14,17-18H2,1-2H3/b32-27+.
What are the key properties of N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide?
N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide has a molecular weight of 490.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide is sourced from PubChem (CID 87616402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).