N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide

C27H29F2N3O2 — CID 67674368

IUPACN-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccc(N)cc1
InChIInChI=1S/C27H29F2N3O2/c1-31(25(17-32-15-14-24(33)16-32)18-6-12-23(30)13-7-18)27(34)26(19-2-8-21(28)9-3-19)20-4-10-22(29)11-5-20/h2-13,24-26,33H,14-17,30H2,1H3/t24-,25+/m0/s1
InChIKeyDMJSPJGPXURJDY-LOSJGSFVSA-N
MW465.54 g/mol
LogP3.95
Rot. Bonds7

About N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide

N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide (PubChem CID 67674368) has the molecular formula C27H29F2N3O2 and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide
PubChem CID67674368
Molecular FormulaC27H29F2N3O2
Molecular Weight465.54 g/mol
Exact Mass465.22
IUPAC NameN-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccc(N)cc1
InChIInChI=1S/C27H29F2N3O2/c1-31(25(17-32-15-14-24(33)16-32)18-6-12-23(30)13-7-18)27(34)26(19-2-8-21(28)9-3-19)20-4-10-22(29)11-5-20/h2-13,24-26,33H,14-17,30H2,1H3/t24-,25+/m0/s1
InChIKeyDMJSPJGPXURJDY-LOSJGSFVSA-N
XLogP3.95
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide (CID 67674368) is N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide is CN(C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccc(N)cc1.
What is the InChIKey of N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide?
The InChIKey is DMJSPJGPXURJDY-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H29F2N3O2/c1-31(25(17-32-15-14-24(33)16-32)18-6-12-23(30)13-7-18)27(34)26(19-2-8-21(28)9-3-19)20-4-10-22(29)11-5-20/h2-13,24-26,33H,14-17,30H2,1H3/t24-,25+/m0/s1.
What are the key properties of N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide?
N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide has a molecular weight of 465.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 67674368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).