N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide

C24H29ClN2O3 — CID 70280470

IUPACN-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide
SMILESO=C(CCCC(=O)c1ccc(O)cc1)N[C@@H](Cc1ccc(Cl)cc1)CN1CCCC1
InChIInChI=1S/C24H29ClN2O3/c25-20-10-6-18(7-11-20)16-21(17-27-14-1-2-15-27)26-24(30)5-3-4-23(29)19-8-12-22(28)13-9-19/h6-13,21,28H,1-5,14-17H2,(H,26,30)/t21-/m0/s1
InChIKeyLXAVSKGRYFBADQ-NRFANRHFSA-N
MW428.96 g/mol
LogP4.22
Rot. Bonds10

About N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide

N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide (PubChem CID 70280470) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide
PubChem CID70280470
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide
SMILESO=C(CCCC(=O)c1ccc(O)cc1)N[C@@H](Cc1ccc(Cl)cc1)CN1CCCC1
InChIInChI=1S/C24H29ClN2O3/c25-20-10-6-18(7-11-20)16-21(17-27-14-1-2-15-27)26-24(30)5-3-4-23(29)19-8-12-22(28)13-9-19/h6-13,21,28H,1-5,14-17H2,(H,26,30)/t21-/m0/s1
InChIKeyLXAVSKGRYFBADQ-NRFANRHFSA-N
XLogP4.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide (CID 70280470) is N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide is O=C(CCCC(=O)c1ccc(O)cc1)N[C@@H](Cc1ccc(Cl)cc1)CN1CCCC1.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide?
The InChIKey is LXAVSKGRYFBADQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c25-20-10-6-18(7-11-20)16-21(17-27-14-1-2-15-27)26-24(30)5-3-4-23(29)19-8-12-22(28)13-9-19/h6-13,21,28H,1-5,14-17H2,(H,26,30)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide?
N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide has a molecular weight of 428.96 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide is sourced from PubChem (CID 70280470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).