4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline

C23H23F2N3 — CID 147548184

IUPAC4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline
SMILESCc1c(F)cc(N2[C@H](c3ccc(N)cc3)CC[C@H]2c2ccc(N)cc2)cc1F
InChIInChI=1S/C23H23F2N3/c1-14-20(24)12-19(13-21(14)25)28-22(15-2-6-17(26)7-3-15)10-11-23(28)16-4-8-18(27)9-5-16/h2-9,12-13,22-23H,10-11,26-27H2,1H3/t22-,23-/m0/s1
InChIKeyFQGAUTYZHSRUAT-GOTSBHOMSA-N
MW379.45 g/mol
LogP5.52
Rot. Bonds3

About 4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline

4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline (PubChem CID 147548184) has the molecular formula C23H23F2N3 and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline.

Molecular Properties

Compound Name4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline
PubChem CID147548184
Molecular FormulaC23H23F2N3
Molecular Weight379.45 g/mol
Exact Mass379.19
IUPAC Name4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline
SMILESCc1c(F)cc(N2[C@H](c3ccc(N)cc3)CC[C@H]2c2ccc(N)cc2)cc1F
InChIInChI=1S/C23H23F2N3/c1-14-20(24)12-19(13-21(14)25)28-22(15-2-6-17(26)7-3-15)10-11-23(28)16-4-8-18(27)9-5-16/h2-9,12-13,22-23H,10-11,26-27H2,1H3/t22-,23-/m0/s1
InChIKeyFQGAUTYZHSRUAT-GOTSBHOMSA-N
XLogP5.52
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline?
The IUPAC name of 4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline (CID 147548184) is 4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline.
What is the SMILES notation for 4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline?
The canonical SMILES for 4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline is Cc1c(F)cc(N2[C@H](c3ccc(N)cc3)CC[C@H]2c2ccc(N)cc2)cc1F.
What is the InChIKey of 4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline?
The InChIKey is FQGAUTYZHSRUAT-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H23F2N3/c1-14-20(24)12-19(13-21(14)25)28-22(15-2-6-17(26)7-3-15)10-11-23(28)16-4-8-18(27)9-5-16/h2-9,12-13,22-23H,10-11,26-27H2,1H3/t22-,23-/m0/s1.
What are the key properties of 4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline?
4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline has a molecular weight of 379.45 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline is sourced from PubChem (CID 147548184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).