(2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide

C22H26BrFN2O2 — CID 155987816

IUPAC(2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C22H26BrFN2O2/c1-14(2)11-25-22(28)20-21(27)19(16-5-9-18(24)10-6-16)13-26(20)12-15-3-7-17(23)8-4-15/h3-10,14,19-21,27H,11-13H2,1-2H3,(H,25,28)/t19-,20+,21-/m1/s1
InChIKeyQJPDOPQUPDIGKU-QHAWAJNXSA-N
MW449.36 g/mol
LogP3.69
Rot. Bonds6

About (2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 155987816) has the molecular formula C22H26BrFN2O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is (2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID155987816
Molecular FormulaC22H26BrFN2O2
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name(2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C22H26BrFN2O2/c1-14(2)11-25-22(28)20-21(27)19(16-5-9-18(24)10-6-16)13-26(20)12-15-3-7-17(23)8-4-15/h3-10,14,19-21,27H,11-13H2,1-2H3,(H,25,28)/t19-,20+,21-/m1/s1
InChIKeyQJPDOPQUPDIGKU-QHAWAJNXSA-N
XLogP3.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 155987816) is (2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(C)CNC(=O)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1Cc1ccc(Br)cc1.
What is the InChIKey of (2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is QJPDOPQUPDIGKU-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H26BrFN2O2/c1-14(2)11-25-22(28)20-21(27)19(16-5-9-18(24)10-6-16)13-26(20)12-15-3-7-17(23)8-4-15/h3-10,14,19-21,27H,11-13H2,1-2H3,(H,25,28)/t19-,20+,21-/m1/s1.
What are the key properties of (2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 449.36 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155987816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).