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

C26H30F6N2O2 — CID 134506983

IUPAC(3S,4S)-N-tert-butyl-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)NC(C)(C)C)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H30F6N2O2/c1-5-23(18-9-7-6-8-10-18)16-34(21(35)33-22(2,3)4)15-20(23)17-11-13-19(14-12-17)24(36,25(27,28)29)26(30,31)32/h6-14,20,36H,5,15-16H2,1-4H3,(H,33,35)/t20-,23+/m0/s1
InChIKeyWPJLCGVWRKVYRL-NZQKXSOJSA-N
MW516.53 g/mol
LogP6.25
Rot. Bonds4

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

(3S,4S)-N-tert-butyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide (PubChem CID 134506983) has the molecular formula C26H30F6N2O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is (3S,4S)-N-tert-butyl-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-tert-butyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide
PubChem CID134506983
Molecular FormulaC26H30F6N2O2
Molecular Weight516.53 g/mol
Exact Mass516.22
IUPAC Name(3S,4S)-N-tert-butyl-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)NC(C)(C)C)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H30F6N2O2/c1-5-23(18-9-7-6-8-10-18)16-34(21(35)33-22(2,3)4)15-20(23)17-11-13-19(14-12-17)24(36,25(27,28)29)26(30,31)32/h6-14,20,36H,5,15-16H2,1-4H3,(H,33,35)/t20-,23+/m0/s1
InChIKeyWPJLCGVWRKVYRL-NZQKXSOJSA-N
XLogP6.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-tert-butyl-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-tert-butyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide (CID 134506983) is (3S,4S)-N-tert-butyl-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-tert-butyl-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-tert-butyl-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)NC(C)(C)C)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-N-tert-butyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is WPJLCGVWRKVYRL-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H30F6N2O2/c1-5-23(18-9-7-6-8-10-18)16-34(21(35)33-22(2,3)4)15-20(23)17-11-13-19(14-12-17)24(36,25(27,28)29)26(30,31)32/h6-14,20,36H,5,15-16H2,1-4H3,(H,33,35)/t20-,23+/m0/s1.
What are the key properties of (3S,4S)-N-tert-butyl-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxamide?
(3S,4S)-N-tert-butyl-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 516.53 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-tert-butyl-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 134506983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).