N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide

C23H27F2N3O2 — CID 71157882

IUPACN-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC(=O)N(c2ccc(-c3ccc(CNCCCF)cc3)c(F)c2)C1
InChIInChI=1S/C23H27F2N3O2/c1-16(29)27-14-18-11-23(30)28(15-18)20-7-8-21(22(25)12-20)19-5-3-17(4-6-19)13-26-10-2-9-24/h3-8,12,18,26H,2,9-11,13-15H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyRCZPJAWFQPBYDQ-SFHVURJKSA-N
MW415.48 g/mol
LogP3.43
Rot. Bonds9

About N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide

N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide (PubChem CID 71157882) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
PubChem CID71157882
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC NameN-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC(=O)N(c2ccc(-c3ccc(CNCCCF)cc3)c(F)c2)C1
InChIInChI=1S/C23H27F2N3O2/c1-16(29)27-14-18-11-23(30)28(15-18)20-7-8-21(22(25)12-20)19-5-3-17(4-6-19)13-26-10-2-9-24/h3-8,12,18,26H,2,9-11,13-15H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyRCZPJAWFQPBYDQ-SFHVURJKSA-N
XLogP3.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 155016262
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CID 11385780
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CID 23403888
N-[[3-[4-[4-[(2,3-dihydro-1,3-oxazol-5-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
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CID 23403908
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CID 11247379
1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate
CID 88876035

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide (CID 71157882) is N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1CC(=O)N(c2ccc(-c3ccc(CNCCCF)cc3)c(F)c2)C1.
What is the InChIKey of N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide?
The InChIKey is RCZPJAWFQPBYDQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-16(29)27-14-18-11-23(30)28(15-18)20-7-8-21(22(25)12-20)19-5-3-17(4-6-19)13-26-10-2-9-24/h3-8,12,18,26H,2,9-11,13-15H2,1H3,(H,27,29)/t18-/m0/s1.
What are the key properties of N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide?
N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide has a molecular weight of 415.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 71157882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).