3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide

C30H34FN3O2 — CID 89276485

IUPAC3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
SMILES[H]/N=C/c1cc(C(Cc2ccccc2)C(C)(C)C(=O)NC2CCCC2O)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C30H34FN3O2/c1-30(2,29(36)34-27-9-6-10-28(27)35)25(17-20-7-4-3-5-8-20)21-11-16-26(22(18-21)19-32)33-24-14-12-23(31)13-15-24/h3-5,7-8,11-16,18-19,25,27-28,32-33,35H,6,9-10,17H2,1-2H3,(H,34,36)/b32-19+
InChIKeyVRZYTWXKDHLBMX-BIZUNTBRSA-N
MW487.62 g/mol
LogP5.95
Rot. Bonds9

About 3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide

3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide (PubChem CID 89276485) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide.

Molecular Properties

Compound Name3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
PubChem CID89276485
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC Name3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
SMILES[H]/N=C/c1cc(C(Cc2ccccc2)C(C)(C)C(=O)NC2CCCC2O)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C30H34FN3O2/c1-30(2,29(36)34-27-9-6-10-28(27)35)25(17-20-7-4-3-5-8-20)21-11-16-26(22(18-21)19-32)33-24-14-12-23(31)13-15-24/h3-5,7-8,11-16,18-19,25,27-28,32-33,35H,6,9-10,17H2,1-2H3,(H,34,36)/b32-19+
InChIKeyVRZYTWXKDHLBMX-BIZUNTBRSA-N
XLogP5.95
TPSA85.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143670957
1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one
CID 89270239
2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
CID 59251179
N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 143670961
N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide
CID 59251112
1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone
CID 166916302
N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide
CID 59251134
N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
CID 154642039
S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
CID 89268827
2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide
CID 142607924
N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide
CID 143897058
2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
CID 89268745

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide?
The IUPAC name of 3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide (CID 89276485) is 3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide.
What is the SMILES notation for 3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide?
The canonical SMILES for 3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide is [H]/N=C/c1cc(C(Cc2ccccc2)C(C)(C)C(=O)NC2CCCC2O)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide?
The InChIKey is VRZYTWXKDHLBMX-BIZUNTBRSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-30(2,29(36)34-27-9-6-10-28(27)35)25(17-20-7-4-3-5-8-20)21-11-16-26(22(18-21)19-32)33-24-14-12-23(31)13-15-24/h3-5,7-8,11-16,18-19,25,27-28,32-33,35H,6,9-10,17H2,1-2H3,(H,34,36)/b32-19+.
What are the key properties of 3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide?
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide has a molecular weight of 487.62 g/mol, XLogP of 5.95, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide is sourced from PubChem (CID 89276485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).