N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide

C28H28F4N2O2 — CID 139371142

IUPACN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)NC1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H28F4N2O2/c29-23-6-4-18(14-25(23)31)12-20-16-22(33-27(35)8-11-34-9-2-1-3-10-34)17-21(28(20)36)13-19-5-7-24(30)26(32)15-19/h4-7,12-15,22H,1-3,8-11,16-17H2,(H,33,35)/b20-12+,21-13+
InChIKeyKPTZLURPMWGXBB-ZIOPAAQOSA-N
MW500.54 g/mol
LogP5.43
Rot. Bonds6

About N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide (PubChem CID 139371142) has the molecular formula C28H28F4N2O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide
PubChem CID139371142
Molecular FormulaC28H28F4N2O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC NameN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)NC1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H28F4N2O2/c29-23-6-4-18(14-25(23)31)12-20-16-22(33-27(35)8-11-34-9-2-1-3-10-34)17-21(28(20)36)13-19-5-7-24(30)26(32)15-19/h4-7,12-15,22H,1-3,8-11,16-17H2,(H,33,35)/b20-12+,21-13+
InChIKeyKPTZLURPMWGXBB-ZIOPAAQOSA-N
XLogP5.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
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

[2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate
CID 139371014
N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide
CID 171835395
3-(azepan-1-yl)-N-(3,4-difluorophenyl)propanamide;hydrochloride
CID 90483211
N-(5-oxopyrrolidin-3-yl)-3-piperidin-1-ylpropanamide
CID 112534676
(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378319
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide
CID 171835227
N-cyclohexyl-3-pyrrolidin-1-ylpropanamide
CID 71029146
N-cycloheptyl-3-pyrrolidin-1-ylpropanamide
CID 110688180
3-(azepan-1-yl)-N-cyclohexylpropanamide
CID 109014005
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245
N-(2-oxopiperidin-4-yl)-3-pyrrolidin-1-ylpropanamide
CID 112534506
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one
CID 139371808

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide (CID 139371142) is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)NC1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide?
The InChIKey is KPTZLURPMWGXBB-ZIOPAAQOSA-N. The full InChI is InChI=1S/C28H28F4N2O2/c29-23-6-4-18(14-25(23)31)12-20-16-22(33-27(35)8-11-34-9-2-1-3-10-34)17-21(28(20)36)13-19-5-7-24(30)26(32)15-19/h4-7,12-15,22H,1-3,8-11,16-17H2,(H,33,35)/b20-12+,21-13+.
What are the key properties of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide?
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide has a molecular weight of 500.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 139371142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).