N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide

C17H21ClFN3O2 — CID 133111140

IUPACN-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide
SMILESNC(=O)CCN1C[C@@H](NC(=O)c2ccc(Cl)c(F)c2)[C@H](C2CC2)C1
InChIInChI=1S/C17H21ClFN3O2/c18-13-4-3-11(7-14(13)19)17(24)21-15-9-22(6-5-16(20)23)8-12(15)10-1-2-10/h3-4,7,10,12,15H,1-2,5-6,8-9H2,(H2,20,23)(H,21,24)/t12-,15+/m0/s1
InChIKeyPZXHVIJMIAQZMP-SWLSCSKDSA-N
MW353.83 g/mol
LogP1.79
Rot. Bonds6

About N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide

N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide (PubChem CID 133111140) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide
PubChem CID133111140
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC NameN-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide
SMILESNC(=O)CCN1C[C@@H](NC(=O)c2ccc(Cl)c(F)c2)[C@H](C2CC2)C1
InChIInChI=1S/C17H21ClFN3O2/c18-13-4-3-11(7-14(13)19)17(24)21-15-9-22(6-5-16(20)23)8-12(15)10-1-2-10/h3-4,7,10,12,15H,1-2,5-6,8-9H2,(H2,20,23)(H,21,24)/t12-,15+/m0/s1
InChIKeyPZXHVIJMIAQZMP-SWLSCSKDSA-N
XLogP1.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide?
The IUPAC name of N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide (CID 133111140) is N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide.
What is the SMILES notation for N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide?
The canonical SMILES for N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide is NC(=O)CCN1C[C@@H](NC(=O)c2ccc(Cl)c(F)c2)[C@H](C2CC2)C1.
What is the InChIKey of N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide?
The InChIKey is PZXHVIJMIAQZMP-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c18-13-4-3-11(7-14(13)19)17(24)21-15-9-22(6-5-16(20)23)8-12(15)10-1-2-10/h3-4,7,10,12,15H,1-2,5-6,8-9H2,(H2,20,23)(H,21,24)/t12-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide?
N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide has a molecular weight of 353.83 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(3-amino-3-oxopropyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 133111140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).