N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide

C22H21F2N3O2 — CID 9012395

IUPACN-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide
SMILESC/C(CCc1ccc(OC(F)F)cc1)=N/NC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C22H21F2N3O2/c1-16(8-9-17-10-12-18(13-11-17)29-22(23)24)25-26-21(28)19-6-2-3-7-20(19)27-14-4-5-15-27/h2-7,10-15,22H,8-9H2,1H3,(H,26,28)/b25-16-
InChIKeyRBAYGIRZCBDECO-XYGWBWBKSA-N
MW397.43 g/mol
LogP4.82
Rot. Bonds8

About N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide

N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 9012395) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID9012395
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide
SMILESC/C(CCc1ccc(OC(F)F)cc1)=N/NC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C22H21F2N3O2/c1-16(8-9-17-10-12-18(13-11-17)29-22(23)24)25-26-21(28)19-6-2-3-7-20(19)27-14-4-5-15-27/h2-7,10-15,22H,8-9H2,1H3,(H,26,28)/b25-16-
InChIKeyRBAYGIRZCBDECO-XYGWBWBKSA-N
XLogP4.82
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide
CID 9016538
N'-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-N-(4-methylphenyl)oxamide
CID 9179511
N-(1-phenylethylideneamino)-2-pyrrol-1-ylbenzamide
CID 5051594
N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]pyridin-2-amine
CID 9121907
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 6293320
N-[1-(4-chlorophenyl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 4578193
N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502657
N-benzyl-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922848
4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide
CID 7563691
N-[4-(difluoromethoxy)phenyl]-2-pyrazol-1-ylbenzamide
CID 86991823
methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate
CID 9075450
[2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate
CID 19659210

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide (CID 9012395) is N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide is C/C(CCc1ccc(OC(F)F)cc1)=N/NC(=O)c1ccccc1-n1cccc1.
What is the InChIKey of N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is RBAYGIRZCBDECO-XYGWBWBKSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-16(8-9-17-10-12-18(13-11-17)29-22(23)24)25-26-21(28)19-6-2-3-7-20(19)27-14-4-5-15-27/h2-7,10-15,22H,8-9H2,1H3,(H,26,28)/b25-16-.
What are the key properties of N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide?
N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 397.43 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 9012395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).