N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide

C22H25F3N4O2 — CID 86937278

IUPACN-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide
SMILESO=C(NCCCNC(=O)c1cccc(F)c1)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H25F3N4O2/c23-17-4-1-3-16(11-17)21(30)26-8-2-9-27-22(31)28-13-15-7-10-29(14-15)18-5-6-19(24)20(25)12-18/h1,3-6,11-12,15H,2,7-10,13-14H2,(H,26,30)(H2,27,28,31)
InChIKeyJNCWCRSIMJRDHS-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.05
Rot. Bonds8

About N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide

N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide (PubChem CID 86937278) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide
PubChem CID86937278
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC NameN-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide
SMILESO=C(NCCCNC(=O)c1cccc(F)c1)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H25F3N4O2/c23-17-4-1-3-16(11-17)21(30)26-8-2-9-27-22(31)28-13-15-7-10-29(14-15)18-5-6-19(24)20(25)12-18/h1,3-6,11-12,15H,2,7-10,13-14H2,(H,26,30)(H2,27,28,31)
InChIKeyJNCWCRSIMJRDHS-UHFFFAOYSA-N
XLogP3.05
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 56799390
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
CID 95156016
2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 56513994
1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51126571
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 124839917
3-methyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110640446
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide (CID 86937278) is N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide is O=C(NCCCNC(=O)c1cccc(F)c1)NCC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide?
The InChIKey is JNCWCRSIMJRDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c23-17-4-1-3-16(11-17)21(30)26-8-2-9-27-22(31)28-13-15-7-10-29(14-15)18-5-6-19(24)20(25)12-18/h1,3-6,11-12,15H,2,7-10,13-14H2,(H,26,30)(H2,27,28,31).
What are the key properties of N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide?
N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide has a molecular weight of 434.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide is sourced from PubChem (CID 86937278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).