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

C29H28F6N2O2 — CID 134506964

IUPAC(3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide
SMILESCC[C@]1(c2ccccc2)CN(C(=O)NCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H28F6N2O2/c1-2-26(22-11-7-4-8-12-22)19-37(25(38)36-17-20-9-5-3-6-10-20)18-24(26)21-13-15-23(16-14-21)27(39,28(30,31)32)29(33,34)35/h3-16,24,39H,2,17-19H2,1H3,(H,36,38)/t24-,26+/m0/s1
InChIKeyFIBSAWBZGJQYNR-AZGAKELHSA-N
MW550.54 g/mol
LogP6.66
Rot. Bonds6

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

(3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide (PubChem CID 134506964) has the molecular formula C29H28F6N2O2 and a molecular weight of 550.54 g/mol. Its IUPAC name is (3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide
PubChem CID134506964
Molecular FormulaC29H28F6N2O2
Molecular Weight550.54 g/mol
Exact Mass550.21
IUPAC Name(3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide
SMILESCC[C@]1(c2ccccc2)CN(C(=O)NCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H28F6N2O2/c1-2-26(22-11-7-4-8-12-22)19-37(25(38)36-17-20-9-5-3-6-10-20)18-24(26)21-13-15-23(16-14-21)27(39,28(30,31)32)29(33,34)35/h3-16,24,39H,2,17-19H2,1H3,(H,36,38)/t24-,26+/m0/s1
InChIKeyFIBSAWBZGJQYNR-AZGAKELHSA-N
XLogP6.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

US11078186, Example 24
CID 134499111
US11078186, Example 106
CID 134506901
US11078186, Example 103
CID 134506902
US11078186, Example 45
CID 134506953
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
(3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 162665288

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide (CID 134506964) is (3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide is CC[C@]1(c2ccccc2)CN(C(=O)NCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is FIBSAWBZGJQYNR-AZGAKELHSA-N. The full InChI is InChI=1S/C29H28F6N2O2/c1-2-26(22-11-7-4-8-12-22)19-37(25(38)36-17-20-9-5-3-6-10-20)18-24(26)21-13-15-23(16-14-21)27(39,28(30,31)32)29(33,34)35/h3-16,24,39H,2,17-19H2,1H3,(H,36,38)/t24-,26+/m0/s1.
What are the key properties of (3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide?
(3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-benzyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 134506964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).