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

C25H28F6N2O2 — CID 153088546

IUPAC(3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1C[C@H](c2ccccc2)[C@](C)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C25H28F6N2O2/c1-21(2,3)32-20(34)33-14-19(16-8-6-5-7-9-16)22(4,15-33)17-10-12-18(13-11-17)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
InChIKeyVORPYMQATNFHGR-KNQAVFIVSA-N
MW502.50 g/mol
LogP5.86
Rot. Bonds3

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

(3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide (PubChem CID 153088546) has the molecular formula C25H28F6N2O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is (3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide
PubChem CID153088546
Molecular FormulaC25H28F6N2O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name(3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1C[C@H](c2ccccc2)[C@](C)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C25H28F6N2O2/c1-21(2,3)32-20(34)33-14-19(16-8-6-5-7-9-16)22(4,15-33)17-10-12-18(13-11-17)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
InChIKeyVORPYMQATNFHGR-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-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide (CID 153088546) is (3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide is CC(C)(C)NC(=O)N1C[C@H](c2ccccc2)[C@](C)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1.
What is the InChIKey of (3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is VORPYMQATNFHGR-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H28F6N2O2/c1-21(2,3)32-20(34)33-14-19(16-8-6-5-7-9-16)22(4,15-33)17-10-12-18(13-11-17)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-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide?
(3R,4R)-N-tert-butyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-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-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 153088546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).