(3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C28H25F7N2O3 — CID 134499111

IUPAC(3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](CO)(c2ccc(F)cc2)C1
InChIInChI=1S/C28H25F7N2O3/c29-22-12-10-20(11-13-22)25(17-38)16-37(24(39)36-14-18-4-2-1-3-5-18)15-23(25)19-6-8-21(9-7-19)26(40,27(30,31)32)28(33,34)35/h1-13,23,38,40H,14-17H2,(H,36,39)/t23-,25-/m0/s1
InChIKeyUFZXWMPAZINOKM-ZCYQVOJMSA-N
MW570.51 g/mol
LogP5.38
Rot. Bonds6

About (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

(3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 134499111) has the molecular formula C28H25F7N2O3 and a molecular weight of 570.51 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID134499111
Molecular FormulaC28H25F7N2O3
Molecular Weight570.51 g/mol
Exact Mass570.18
IUPAC Name(3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](CO)(c2ccc(F)cc2)C1
InChIInChI=1S/C28H25F7N2O3/c29-22-12-10-20(11-13-22)25(17-38)16-37(24(39)36-14-18-4-2-1-3-5-18)15-23(25)19-6-8-21(9-7-19)26(40,27(30,31)32)28(33,34)35/h1-13,23,38,40H,14-17H2,(H,36,39)/t23-,25-/m0/s1
InChIKeyUFZXWMPAZINOKM-ZCYQVOJMSA-N
XLogP5.38
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11078186, Example 103
CID 134506902
US11078186, Example 147
CID 134506964
US11078186, Example 104
CID 142348826
US11078186, Example 72
CID 148558836
US11078186, Example 66
CID 153313897
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
US11078186, Example 68
CID 134506884
US11078186, Example 67
CID 134506894
US11078186, Example 146
CID 134506983
US11078186, Example 101
CID 149054054
US11078186, Example 160
CID 152852649

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 134499111) is (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(NCc1ccccc1)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](CO)(c2ccc(F)cc2)C1.
What is the InChIKey of (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is UFZXWMPAZINOKM-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H25F7N2O3/c29-22-12-10-20(11-13-22)25(17-38)16-37(24(39)36-14-18-4-2-1-3-5-18)15-23(25)19-6-8-21(9-7-19)26(40,27(30,31)32)28(33,34)35/h1-13,23,38,40H,14-17H2,(H,36,39)/t23-,25-/m0/s1.
What are the key properties of (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
(3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 570.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 134499111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).