1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride

C17H24ClF2N3O3 — CID 119432169

IUPAC1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCNCCCNC(=O)C1CCCN1C(=O)c1ccccc1OC(F)F.Cl
InChIInChI=1S/C17H23F2N3O3.ClH/c1-20-9-5-10-21-15(23)13-7-4-11-22(13)16(24)12-6-2-3-8-14(12)25-17(18)19;/h2-3,6,8,13,17,20H,4-5,7,9-11H2,1H3,(H,21,23);1H
InChIKeyQAYJACYIETWYKS-UHFFFAOYSA-N
MW391.85 g/mol
LogP2.04
Rot. Bonds8

About 1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride

1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119432169) has the molecular formula C17H24ClF2N3O3 and a molecular weight of 391.85 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119432169
Molecular FormulaC17H24ClF2N3O3
Molecular Weight391.85 g/mol
Exact Mass391.15
IUPAC Name1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCNCCCNC(=O)C1CCCN1C(=O)c1ccccc1OC(F)F.Cl
InChIInChI=1S/C17H23F2N3O3.ClH/c1-20-9-5-10-21-15(23)13-7-4-11-22(13)16(24)12-6-2-3-8-14(12)25-17(18)19;/h2-3,6,8,13,17,20H,4-5,7,9-11H2,1H3,(H,21,23);1H
InChIKeyQAYJACYIETWYKS-UHFFFAOYSA-N
XLogP2.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclopentylpropyl)-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 78883609
1-[2-(difluoromethoxy)benzoyl]-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide
CID 120830326
1-[2-(difluoromethoxy)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 86997540
N-[(2S)-1-aminopropan-2-yl]-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 120507145
1-[2-(difluoromethoxy)benzoyl]-N-[2-(1H-indol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 138999726
N-(4-aminocyclohexyl)-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119477060
1-[2-(difluoromethoxy)benzoyl]-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
CID 120575970
1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 112830739
1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 112845554
1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 138992339
[1-[2-(difluoromethoxy)benzoyl]pyrrolidin-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 138995269
4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid
CID 119173387

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride (CID 119432169) is 1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride is CNCCCNC(=O)C1CCCN1C(=O)c1ccccc1OC(F)F.Cl.
What is the InChIKey of 1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is QAYJACYIETWYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3.ClH/c1-20-9-5-10-21-15(23)13-7-4-11-22(13)16(24)12-6-2-3-8-14(12)25-17(18)19;/h2-3,6,8,13,17,20H,4-5,7,9-11H2,1H3,(H,21,23);1H.
What are the key properties of 1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride?
1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 391.85 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119432169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).