(2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide

C27H27FN2O4 — CID 155987792

IUPAC(2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1C(=O)COc1ccccc1
InChIInChI=1S/C27H27FN2O4/c28-21-13-11-20(12-14-21)23-17-30(24(31)18-34-22-9-5-2-6-10-22)25(26(23)32)27(33)29-16-15-19-7-3-1-4-8-19/h1-14,23,25-26,32H,15-18H2,(H,29,33)/t23-,25+,26-/m1/s1
InChIKeyRUPJTJSIFNCRRL-DMTNHVFBSA-N
MW462.52 g/mol
LogP2.92
Rot. Bonds8

About (2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide

(2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 155987792) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is (2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID155987792
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name(2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1C(=O)COc1ccccc1
InChIInChI=1S/C27H27FN2O4/c28-21-13-11-20(12-14-21)23-17-30(24(31)18-34-22-9-5-2-6-10-22)25(26(23)32)27(33)29-16-15-19-7-3-1-4-8-19/h1-14,23,25-26,32H,15-18H2,(H,29,33)/t23-,25+,26-/m1/s1
InChIKeyRUPJTJSIFNCRRL-DMTNHVFBSA-N
XLogP2.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 155987788
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
trans-(1R,2R)-2-(4-fluorophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclopropane-1-carboxamide
CID 95338461
N-benzyl-1-[2-(4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 26456587
N-[2-(4-aminophenyl)ethyl]-1-(2-phenoxyacetyl)piperidine-3-carboxamide;hydrochloride
CID 119547681
(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 145434363
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
N-[2-(4-fluorophenyl)ethyl]-3-phenoxypropanamide
CID 110755527
1-[2-(4-fluorophenyl)ethyl]-3-(2-phenylcyclopropyl)urea
CID 86843833
N-[2-(4-methoxyphenyl)ethyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55631173
(3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 68609563
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 155987792) is (2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide is O=C(NCCc1ccccc1)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1C(=O)COc1ccccc1.
What is the InChIKey of (2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is RUPJTJSIFNCRRL-DMTNHVFBSA-N. The full InChI is InChI=1S/C27H27FN2O4/c28-21-13-11-20(12-14-21)23-17-30(24(31)18-34-22-9-5-2-6-10-22)25(26(23)32)27(33)29-16-15-19-7-3-1-4-8-19/h1-14,23,25-26,32H,15-18H2,(H,29,33)/t23-,25+,26-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
(2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(4-fluorophenyl)-3-hydroxy-1-(2-phenoxyacetyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155987792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).