(3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide

C27H24F6N2O2 — CID 153313898

IUPAC(3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@@H](c2ccccc2)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C27H24F6N2O2/c28-26(29,30)25(37,27(31,32)33)21-13-11-20(12-14-21)23-17-35(16-22(23)19-9-5-2-6-10-19)24(36)34-15-18-7-3-1-4-8-18/h1-14,22-23,37H,15-17H2,(H,34,36)/t22-,23-/m0/s1
InChIKeyFTPVPLPTWAUWEC-GOTSBHOMSA-N
MW522.49 g/mol
LogP6.09
Rot. Bonds5

About (3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide

(3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide (PubChem CID 153313898) has the molecular formula C27H24F6N2O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is (3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide
PubChem CID153313898
Molecular FormulaC27H24F6N2O2
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Name(3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@@H](c2ccccc2)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C27H24F6N2O2/c28-26(29,30)25(37,27(31,32)33)21-13-11-20(12-14-21)23-17-35(16-22(23)19-9-5-2-6-10-19)24(36)34-15-18-7-3-1-4-8-18/h1-14,22-23,37H,15-17H2,(H,34,36)/t22-,23-/m0/s1
InChIKeyFTPVPLPTWAUWEC-GOTSBHOMSA-N
XLogP6.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

US11078186, Example 24
CID 134499111
US11078186, Example 103
CID 134506902
US11078186, Example 147
CID 134506964
US11078186, Example 104
CID 142348826
US11078186, Example 27
CID 142754757
US11078186, Example 72
CID 148558836
US11078186, Example 66
CID 153313897
US11078186, Example 125
CID 153313913
US11078186, Example 144
CID 153313943
(3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 162655595
US11078186, Example 68
CID 134506884
US11078186, Example 67
CID 134506894

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide (CID 153313898) is (3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide is O=C(NCc1ccccc1)N1C[C@@H](c2ccccc2)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1.
What is the InChIKey of (3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is FTPVPLPTWAUWEC-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H24F6N2O2/c28-26(29,30)25(37,27(31,32)33)21-13-11-20(12-14-21)23-17-35(16-22(23)19-9-5-2-6-10-19)24(36)34-15-18-7-3-1-4-8-18/h1-14,22-23,37H,15-17H2,(H,34,36)/t22-,23-/m0/s1.
What are the key properties of (3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide?
(3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 522.49 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 153313898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).