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

C25H28F6N2O2 — CID 153313894

IUPAC(3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1C[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@](C)(c2ccccc2)C1
InChIInChI=1S/C25H28F6N2O2/c1-21(2,3)32-20(34)33-14-19(22(4,15-33)17-8-6-5-7-9-17)16-10-12-18(13-11-16)23(35,24(26,27)28)25(29,30)31/h5-13,19,35H,14-15H2,1-4H3,(H,32,34)/t19-,22+/m1/s1
InChIKeyXISYNCICXZFEJB-KNQAVFIVSA-N
MW502.50 g/mol
LogP5.86
Rot. Bonds3

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

(3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide (PubChem CID 153313894) has the molecular formula C25H28F6N2O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is (3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
PubChem CID153313894
Molecular FormulaC25H28F6N2O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name(3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1C[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@](C)(c2ccccc2)C1
InChIInChI=1S/C25H28F6N2O2/c1-21(2,3)32-20(34)33-14-19(22(4,15-33)17-8-6-5-7-9-17)16-10-12-18(13-11-16)23(35,24(26,27)28)25(29,30)31/h5-13,19,35H,14-15H2,1-4H3,(H,32,34)/t19-,22+/m1/s1
InChIKeyXISYNCICXZFEJB-KNQAVFIVSA-N
XLogP5.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
CID 153313896
US11078186, Example 24
CID 134499111
US11078186, Example 28
CID 134501178
US11078186, Example 103
CID 134506902
US11078186, Example 45
CID 134506953
US11078186, Example 147
CID 134506964
US11078186, Example 25
CID 134507077
US11078186, Example 104
CID 142348826
US11078186, Example 72
CID 148558836
US11078186, Example 56
CID 149309349
US11078186, Example 66
CID 153313897
US11078186, Example 125
CID 153313913

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide (CID 153313894) is (3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide is CC(C)(C)NC(=O)N1C[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@](C)(c2ccccc2)C1.
What is the InChIKey of (3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is XISYNCICXZFEJB-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H28F6N2O2/c1-21(2,3)32-20(34)33-14-19(22(4,15-33)17-8-6-5-7-9-17)16-10-12-18(13-11-16)23(35,24(26,27)28)25(29,30)31/h5-13,19,35H,14-15H2,1-4H3,(H,32,34)/t19-,22+/m1/s1.
What are the key properties of (3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
(3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-tert-butyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 153313894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).