N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide

C31H25F4N3O3 — CID 171835395

IUPACN-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CC(NC(=O)c2ccc(NC(=O)N3CCC3)cc2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C31H25F4N3O3/c32-25-8-2-18(14-27(25)34)12-21-16-24(17-22(29(21)39)13-19-3-9-26(33)28(35)15-19)36-30(40)20-4-6-23(7-5-20)37-31(41)38-10-1-11-38/h2-9,12-15,24H,1,10-11,16-17H2,(H,36,40)(H,37,41)/b21-12+,22-13+
InChIKeyXXQCSRDNOGTIAT-ADYPVIEZSA-N
MW563.55 g/mol
LogP6.11
Rot. Bonds5

About N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide

N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide (PubChem CID 171835395) has the molecular formula C31H25F4N3O3 and a molecular weight of 563.55 g/mol. Its IUPAC name is N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide
PubChem CID171835395
Molecular FormulaC31H25F4N3O3
Molecular Weight563.55 g/mol
Exact Mass563.18
IUPAC NameN-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CC(NC(=O)c2ccc(NC(=O)N3CCC3)cc2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C31H25F4N3O3/c32-25-8-2-18(14-27(25)34)12-21-16-24(17-22(29(21)39)13-19-3-9-26(33)28(35)15-19)36-30(40)20-4-6-23(7-5-20)37-31(41)38-10-1-11-38/h2-9,12-15,24H,1,10-11,16-17H2,(H,36,40)(H,37,41)/b21-12+,22-13+
InChIKeyXXQCSRDNOGTIAT-ADYPVIEZSA-N
XLogP6.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide
CID 171835227
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide
CID 171835366
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide
CID 139371142
N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 163740105
4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide
CID 171835416
N-[4-(cyclopentylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 51085603
N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
CID 139372028
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
(3R)-N-[4-(cyclopentylcarbamoyl)phenyl]-3-hydroxypiperidine-1-carboxamide
CID 94153607
(3S)-3-acetamido-N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 96559490
4-[(3,4-difluorobenzoyl)amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 110822363
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide?
The IUPAC name of N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide (CID 171835395) is N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide?
The canonical SMILES for N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide is O=C1/C(=C/c2ccc(F)c(F)c2)CC(NC(=O)c2ccc(NC(=O)N3CCC3)cc2)C/C1=C\c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide?
The InChIKey is XXQCSRDNOGTIAT-ADYPVIEZSA-N. The full InChI is InChI=1S/C31H25F4N3O3/c32-25-8-2-18(14-27(25)34)12-21-16-24(17-22(29(21)39)13-19-3-9-26(33)28(35)15-19)36-30(40)20-4-6-23(7-5-20)37-31(41)38-10-1-11-38/h2-9,12-15,24H,1,10-11,16-17H2,(H,36,40)(H,37,41)/b21-12+,22-13+.
What are the key properties of N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide?
N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide has a molecular weight of 563.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 171835395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).