1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea

C22H25F4N3O — CID 167769083

IUPAC1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea
SMILESCC(NC(=O)NC(c1cc(F)ccc1F)C(F)F)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H25F4N3O/c1-14(16-9-10-29(13-16)12-15-5-3-2-4-6-15)27-22(30)28-20(21(25)26)18-11-17(23)7-8-19(18)24/h2-8,11,14,16,20-21H,9-10,12-13H2,1H3,(H2,27,28,30)
InChIKeyISYLNDWUGRMDKD-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.48
Rot. Bonds7

About 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea

1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea (PubChem CID 167769083) has the molecular formula C22H25F4N3O and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea.

Molecular Properties

Compound Name1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea
PubChem CID167769083
Molecular FormulaC22H25F4N3O
Molecular Weight423.45 g/mol
Exact Mass423.19
IUPAC Name1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea
SMILESCC(NC(=O)NC(c1cc(F)ccc1F)C(F)F)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H25F4N3O/c1-14(16-9-10-29(13-16)12-15-5-3-2-4-6-15)27-22(30)28-20(21(25)26)18-11-17(23)7-8-19(18)24/h2-8,11,14,16,20-21H,9-10,12-13H2,1H3,(H2,27,28,30)
InChIKeyISYLNDWUGRMDKD-UHFFFAOYSA-N
XLogP4.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea with MolForge

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Related Compounds

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CID 119033860
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CID 131219663
N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide
CID 125137166
N-[1-(1-benzylpiperidin-3-yl)ethyl]acetamide
CID 21041194
1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea
CID 166205091
N-[1-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethylpiperidine-2-carboxamide
CID 154801347
N-[(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 124862687
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
3-(azetidin-1-yl)-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]propanamide
CID 166072180
3-(azetidin-1-yl)-N-[(1S)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]propanamide
CID 156875475
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 8871168
N-[(1S)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-5-propan-2-yl-1H-pyrazole-4-carboxamide
CID 124887071

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea?
The IUPAC name of 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea (CID 167769083) is 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea.
What is the SMILES notation for 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea?
The canonical SMILES for 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea is CC(NC(=O)NC(c1cc(F)ccc1F)C(F)F)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea?
The InChIKey is ISYLNDWUGRMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O/c1-14(16-9-10-29(13-16)12-15-5-3-2-4-6-15)27-22(30)28-20(21(25)26)18-11-17(23)7-8-19(18)24/h2-8,11,14,16,20-21H,9-10,12-13H2,1H3,(H2,27,28,30).
What are the key properties of 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea?
1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea has a molecular weight of 423.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[1-(2,5-difluorophenyl)-2,2-difluoroethyl]urea is sourced from PubChem (CID 167769083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).