(2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide

C28H29FN2O4 — CID 67375052

IUPAC(2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide
SMILESCOC(CC(=O)NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C28H29FN2O4/c1-34-26(21-7-11-23(12-8-21)35-24-13-9-22(29)10-14-24)17-27(32)31-28(33)25-16-20(18-30-25)15-19-5-3-2-4-6-19/h2-14,20,25-26,30H,15-18H2,1H3,(H,31,32,33)/t20-,25+,26?/m1/s1
InChIKeyXKDIWDAMHOXVKA-ACIRKUTISA-N
MW476.55 g/mol
LogP4.56
Rot. Bonds9

About (2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide (PubChem CID 67375052) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is (2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide
PubChem CID67375052
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name(2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide
SMILESCOC(CC(=O)NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C28H29FN2O4/c1-34-26(21-7-11-23(12-8-21)35-24-13-9-22(29)10-14-24)17-27(32)31-28(33)25-16-20(18-30-25)15-19-5-3-2-4-6-19/h2-14,20,25-26,30H,15-18H2,1H3,(H,31,32,33)/t20-,25+,26?/m1/s1
InChIKeyXKDIWDAMHOXVKA-ACIRKUTISA-N
XLogP4.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
CID 67375433
methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270161
4-hydroxy-N-(2-methoxy-2-phenylethyl)pyrrolidine-2-carboxamide
CID 119703911
(2S,4R)-4-hydroxy-N-[(2S)-2-methoxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 125135014
1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate
CID 90774200
(2S)-5-amino-2-[[(2R,4S)-4-benzylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 153287183
3-(4-fluorophenyl)-3-methoxypropanamide
CID 69418867
4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398298
(2R,4R)-4-hydroxy-N-[[4-(2-methoxyphenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 124685831
1-[(2S,4R)-4-benzyl-1-(2-phenylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522977
methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270163
(2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 67010605

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide (CID 67375052) is (2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide is COC(CC(=O)NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is XKDIWDAMHOXVKA-ACIRKUTISA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-34-26(21-7-11-23(12-8-21)35-24-13-9-22(29)10-14-24)17-27(32)31-28(33)25-16-20(18-30-25)15-19-5-3-2-4-6-19/h2-14,20,25-26,30H,15-18H2,1H3,(H,31,32,33)/t20-,25+,26?/m1/s1.
What are the key properties of (2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67375052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).