N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide

C17H22ClFN2O2 — CID 70736517

IUPACN-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
SMILESCCC[C@@H]1CN(C(=O)Cc2ccc(F)c(Cl)c2)C[C@H]1NC(C)=O
InChIInChI=1S/C17H22ClFN2O2/c1-3-4-13-9-21(10-16(13)20-11(2)22)17(23)8-12-5-6-15(19)14(18)7-12/h5-7,13,16H,3-4,8-10H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
InChIKeyNAZYWQGIJPLGPO-CZUORRHYSA-N
MW340.83 g/mol
LogP2.78
Rot. Bonds5

About N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide (PubChem CID 70736517) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
PubChem CID70736517
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC NameN-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
SMILESCCC[C@@H]1CN(C(=O)Cc2ccc(F)c(Cl)c2)C[C@H]1NC(C)=O
InChIInChI=1S/C17H22ClFN2O2/c1-3-4-13-9-21(10-16(13)20-11(2)22)17(23)8-12-5-6-15(19)14(18)7-12/h5-7,13,16H,3-4,8-10H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
InChIKeyNAZYWQGIJPLGPO-CZUORRHYSA-N
XLogP2.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide (CID 70736517) is N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide is CCC[C@@H]1CN(C(=O)Cc2ccc(F)c(Cl)c2)C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide?
The InChIKey is NAZYWQGIJPLGPO-CZUORRHYSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-3-4-13-9-21(10-16(13)20-11(2)22)17(23)8-12-5-6-15(19)14(18)7-12/h5-7,13,16H,3-4,8-10H2,1-2H3,(H,20,22)/t13-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide has a molecular weight of 340.83 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70736517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).