(2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide

C31H33FN4O3S — CID 143978882

IUPAC(2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1COCCSC1=NCC=CN1
InChIInChI=1S/C31H33FN4O3S/c32-25-7-11-27(12-8-25)39-28-13-9-26(10-14-28)35-30(37)29-20-24(19-23-5-2-1-3-6-23)21-36(29)22-38-17-18-40-31-33-15-4-16-34-31/h1-15,24,29H,16-22H2,(H,33,34)(H,35,37)/t24-,29+/m1/s1
InChIKeyQRLAAPCPJQDZHG-GIGWZHCTSA-N
MW560.70 g/mol
LogP5.67
Rot. Bonds11

About (2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide

(2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide (PubChem CID 143978882) has the molecular formula C31H33FN4O3S and a molecular weight of 560.70 g/mol. Its IUPAC name is (2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
PubChem CID143978882
Molecular FormulaC31H33FN4O3S
Molecular Weight560.70 g/mol
Exact Mass560.23
IUPAC Name(2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1COCCSC1=NCC=CN1
InChIInChI=1S/C31H33FN4O3S/c32-25-7-11-27(12-8-25)39-28-13-9-26(10-14-28)35-30(37)29-20-24(19-23-5-2-1-3-6-23)21-36(29)22-38-17-18-40-31-33-15-4-16-34-31/h1-15,24,29H,16-22H2,(H,33,34)(H,35,37)/t24-,29+/m1/s1
InChIKeyQRLAAPCPJQDZHG-GIGWZHCTSA-N
XLogP5.67
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 67009450
(2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide
CID 163716106
1-[(2S,4R)-4-benzyl-1-(2-phenylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522977
(2S,4R)-1-[2-(1,2-dihydrotriazol-3-yl)acetyl]-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70897033
(1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide
CID 143978887
1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate
CID 90774200
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
4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67309662
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
1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 21341644
2-[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclobutyl]acetic acid
CID 166292476

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide (CID 143978882) is (2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1COCCSC1=NCC=CN1.
What is the InChIKey of (2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is QRLAAPCPJQDZHG-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H33FN4O3S/c32-25-7-11-27(12-8-25)39-28-13-9-26(10-14-28)35-30(37)29-20-24(19-23-5-2-1-3-6-23)21-36(29)22-38-17-18-40-31-33-15-4-16-34-31/h1-15,24,29H,16-22H2,(H,33,34)(H,35,37)/t24-,29+/m1/s1.
What are the key properties of (2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143978882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).