[(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C26H33F3N4O2 — CID 30720912

IUPAC[(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCC(C)N1C[C@@H](NCc2ccccc2O)C[C@H]1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H33F3N4O2/c1-18(2)33-17-21(30-16-19-6-3-4-9-24(19)34)15-23(33)25(35)32-12-10-31(11-13-32)22-8-5-7-20(14-22)26(27,28)29/h3-9,14,18,21,23,30,34H,10-13,15-17H2,1-2H3/t21-,23-/m0/s1
InChIKeyFVQYUHLHTDJVFH-GMAHTHKFSA-N
MW490.57 g/mol
LogP3.70
Rot. Bonds6

About [(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 30720912) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is [(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID30720912
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name[(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCC(C)N1C[C@@H](NCc2ccccc2O)C[C@H]1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H33F3N4O2/c1-18(2)33-17-21(30-16-19-6-3-4-9-24(19)34)15-23(33)25(35)32-12-10-31(11-13-32)22-8-5-7-20(14-22)26(27,28)29/h3-9,14,18,21,23,30,34H,10-13,15-17H2,1-2H3/t21-,23-/m0/s1
InChIKeyFVQYUHLHTDJVFH-GMAHTHKFSA-N
XLogP3.70
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 30720912) is [(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CC(C)N1C[C@@H](NCc2ccccc2O)C[C@H]1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is FVQYUHLHTDJVFH-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-18(2)33-17-21(30-16-19-6-3-4-9-24(19)34)15-23(33)25(35)32-12-10-31(11-13-32)22-8-5-7-20(14-22)26(27,28)29/h3-9,14,18,21,23,30,34H,10-13,15-17H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of [(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 490.57 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[(2-hydroxyphenyl)methylamino]-1-propan-2-ylpyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30720912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).