4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C29H30F4N2O2 — CID 92992657

IUPAC4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@H]1CN(Cc2ccccc2O)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H30F4N2O2/c1-19(2)35(28(37)20-10-12-25(30)13-11-20)17-23-16-34(15-22-6-3-4-9-27(22)36)18-26(23)21-7-5-8-24(14-21)29(31,32)33/h3-14,19,23,26,36H,15-18H2,1-2H3/t23-,26-/m1/s1
InChIKeyLEHRNBWLPFTONZ-ZEQKJWHPSA-N
MW514.56 g/mol
LogP6.32
Rot. Bonds7

About 4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 92992657) has the molecular formula C29H30F4N2O2 and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID92992657
Molecular FormulaC29H30F4N2O2
Molecular Weight514.56 g/mol
Exact Mass514.22
IUPAC Name4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@H]1CN(Cc2ccccc2O)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H30F4N2O2/c1-19(2)35(28(37)20-10-12-25(30)13-11-20)17-23-16-34(15-22-6-3-4-9-27(22)36)18-26(23)21-7-5-8-24(14-21)29(31,32)33/h3-14,19,23,26,36H,15-18H2,1-2H3/t23-,26-/m1/s1
InChIKeyLEHRNBWLPFTONZ-ZEQKJWHPSA-N
XLogP6.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 92992657) is 4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is CC(C)N(C[C@H]1CN(Cc2ccccc2O)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is LEHRNBWLPFTONZ-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H30F4N2O2/c1-19(2)35(28(37)20-10-12-25(30)13-11-20)17-23-16-34(15-22-6-3-4-9-27(22)36)18-26(23)21-7-5-8-24(14-21)29(31,32)33/h3-14,19,23,26,36H,15-18H2,1-2H3/t23-,26-/m1/s1.
What are the key properties of 4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 514.56 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 92992657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).