4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline

C25H26FN3 — CID 155744235

IUPAC4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(N2CC(C)(C)C[C@H]2c2ccccc2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C25H26FN3/c1-25(2)15-24(18-6-4-3-5-7-18)29(17-25)22-12-13-23(19(14-22)16-27)28-21-10-8-20(26)9-11-21/h3-14,16,24,27-28H,15,17H2,1-2H3/b27-16+/t24-/m0/s1
InChIKeyUXLBHLHBABCIPC-RLWVUDJFSA-N
MW387.50 g/mol
LogP6.54
Rot. Bonds5

About 4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline

4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline (PubChem CID 155744235) has the molecular formula C25H26FN3 and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline.

Molecular Properties

Compound Name4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
PubChem CID155744235
Molecular FormulaC25H26FN3
Molecular Weight387.50 g/mol
Exact Mass387.21
IUPAC Name4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(N2CC(C)(C)C[C@H]2c2ccccc2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C25H26FN3/c1-25(2)15-24(18-6-4-3-5-7-18)29(17-25)22-12-13-23(19(14-22)16-27)28-21-10-8-20(26)9-11-21/h3-14,16,24,27-28H,15,17H2,1-2H3/b27-16+/t24-/m0/s1
InChIKeyUXLBHLHBABCIPC-RLWVUDJFSA-N
XLogP6.54
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
CID 154642039
1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone
CID 166916302
methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168961153
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide
CID 168960955
4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143670957
1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one
CID 168961533
N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 143670961
1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one
CID 89270239
4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol
CID 59251174
5-bromo-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 134405282
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
CID 89276485
N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline
CID 169012547

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline?
The IUPAC name of 4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline (CID 155744235) is 4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline.
What is the SMILES notation for 4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline?
The canonical SMILES for 4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline is [H]/N=C/c1cc(N2CC(C)(C)C[C@H]2c2ccccc2)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline?
The InChIKey is UXLBHLHBABCIPC-RLWVUDJFSA-N. The full InChI is InChI=1S/C25H26FN3/c1-25(2)15-24(18-6-4-3-5-7-18)29(17-25)22-12-13-23(19(14-22)16-27)28-21-10-8-20(26)9-11-21/h3-14,16,24,27-28H,15,17H2,1-2H3/b27-16+/t24-/m0/s1.
What are the key properties of 4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline?
4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline has a molecular weight of 387.50 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline is sourced from PubChem (CID 155744235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).