(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide

C34H30FN3O3 — CID 67009450

IUPAC(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C34H30FN3O3/c35-26-10-14-28(15-11-26)41-29-16-12-27(13-17-29)37-34(40)32-19-24(18-23-6-2-1-3-7-23)22-38(32)33(39)20-25-21-36-31-9-5-4-8-30(25)31/h1-17,21,24,32,36H,18-20,22H2,(H,37,40)/t24-,32+/m1/s1
InChIKeyWBAUWUGAEBVQPH-QNLPTKCRSA-N
MW547.63 g/mol
LogP6.74
Rot. Bonds8

About (2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 67009450) has the molecular formula C34H30FN3O3 and a molecular weight of 547.63 g/mol. Its IUPAC name is (2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID67009450
Molecular FormulaC34H30FN3O3
Molecular Weight547.63 g/mol
Exact Mass547.23
IUPAC Name(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C34H30FN3O3/c35-26-10-14-28(15-11-26)41-29-16-12-27(13-17-29)37-34(40)32-19-24(18-23-6-2-1-3-7-23)22-38(32)33(39)20-25-21-36-31-9-5-4-8-30(25)31/h1-17,21,24,32,36H,18-20,22H2,(H,37,40)/t24-,32+/m1/s1
InChIKeyWBAUWUGAEBVQPH-QNLPTKCRSA-N
XLogP6.74
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,4R)-4-benzyl-1-(2-phenylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522977
N-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)acetyl]piperazine-2-carboxamide
CID 56887539
(2S,4R)-4-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 46191259
(2S,4R)-1-[2-(1,2-dihydrotriazol-3-yl)acetyl]-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70897033
4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67379123
1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58523168
N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67378924
(2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide
CID 163716106
2-(1H-indol-3-yl)-N-[2-oxo-2-(4-phenoxyanilino)ethyl]acetamide
CID 113000397
4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67309662
(1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide
CID 143978887
(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67010429

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide (CID 67009450) is (2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is WBAUWUGAEBVQPH-QNLPTKCRSA-N. The full InChI is InChI=1S/C34H30FN3O3/c35-26-10-14-28(15-11-26)41-29-16-12-27(13-17-29)37-34(40)32-19-24(18-23-6-2-1-3-7-23)22-38(32)33(39)20-25-21-36-31-9-5-4-8-30(25)31/h1-17,21,24,32,36H,18-20,22H2,(H,37,40)/t24-,32+/m1/s1.
What are the key properties of (2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67009450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).