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

C23H24F6N2O2 — CID 153313897

IUPAC(3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C23H24F6N2O2/c1-3-30-19(32)31-13-18(20(2,14-31)16-7-5-4-6-8-16)15-9-11-17(12-10-15)21(33,22(24,25)26)23(27,28)29/h4-12,18,33H,3,13-14H2,1-2H3,(H,30,32)/t18-,20+/m0/s1
InChIKeyLBTVYXPRSQYQBA-AZUAARDMSA-N
MW474.45 g/mol
LogP5.09
Rot. Bonds4

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

(3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide (PubChem CID 153313897) has the molecular formula C23H24F6N2O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is (3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
PubChem CID153313897
Molecular FormulaC23H24F6N2O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC Name(3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C23H24F6N2O2/c1-3-30-19(32)31-13-18(20(2,14-31)16-7-5-4-6-8-16)15-9-11-17(12-10-15)21(33,22(24,25)26)23(27,28)29/h4-12,18,33H,3,13-14H2,1-2H3,(H,30,32)/t18-,20+/m0/s1
InChIKeyLBTVYXPRSQYQBA-AZUAARDMSA-N
XLogP5.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide (CID 153313897) is (3S,4S)-N-ethyl-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 (3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide is CCNC(=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 (3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is LBTVYXPRSQYQBA-AZUAARDMSA-N. The full InChI is InChI=1S/C23H24F6N2O2/c1-3-30-19(32)31-13-18(20(2,14-31)16-7-5-4-6-8-16)15-9-11-17(12-10-15)21(33,22(24,25)26)23(27,28)29/h4-12,18,33H,3,13-14H2,1-2H3,(H,30,32)/t18-,20+/m0/s1.
What are the key properties of (3S,4S)-N-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
(3S,4S)-N-ethyl-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 474.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-ethyl-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 153313897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).