(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C24H26ClFN4O3 — CID 70837835

IUPAC(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(F)c2)C1
InChIInChI=1S/C24H26ClFN4O3/c25-21-9-17(4-5-22(21)31)27-24(33)15-6-7-28(11-15)14-23(32)30-13-19-10-20(30)12-29(19)18-3-1-2-16(26)8-18/h1-5,8-9,15,19-20,31H,6-7,10-14H2,(H,27,33)/t15-,19+,20+/m1/s1
InChIKeyHBGIXJUVOSLVFK-XPGWFJOJSA-N
MW472.95 g/mol
LogP2.93
Rot. Bonds5

About (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 70837835) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID70837835
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Name(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(F)c2)C1
InChIInChI=1S/C24H26ClFN4O3/c25-21-9-17(4-5-22(21)31)27-24(33)15-6-7-28(11-15)14-23(32)30-13-19-10-20(30)12-29(19)18-3-1-2-16(26)8-18/h1-5,8-9,15,19-20,31H,6-7,10-14H2,(H,27,33)/t15-,19+,20+/m1/s1
InChIKeyHBGIXJUVOSLVFK-XPGWFJOJSA-N
XLogP2.93
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 16909954
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(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
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CID 58985273
N-(3-chloro-4-fluorophenyl)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 70837835) is (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(F)c2)C1.
What is the InChIKey of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is HBGIXJUVOSLVFK-XPGWFJOJSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c25-21-9-17(4-5-22(21)31)27-24(33)15-6-7-28(11-15)14-23(32)30-13-19-10-20(30)12-29(19)18-3-1-2-16(26)8-18/h1-5,8-9,15,19-20,31H,6-7,10-14H2,(H,27,33)/t15-,19+,20+/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 70837835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).