1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea

C23H27F2N3O2 — CID 86896057

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea
SMILESO=C(NCC1CCCOC1c1ccccc1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C23H27F2N3O2/c24-18-8-9-21(20(25)13-18)28-11-10-19(15-28)27-23(29)26-14-17-7-4-12-30-22(17)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,19,22H,4,7,10-12,14-15H2,(H2,26,27,29)
InChIKeyCKWVPGGDSGONJF-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.01
Rot. Bonds5

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea (PubChem CID 86896057) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea
PubChem CID86896057
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea
SMILESO=C(NCC1CCCOC1c1ccccc1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C23H27F2N3O2/c24-18-8-9-21(20(25)13-18)28-11-10-19(15-28)27-23(29)26-14-17-7-4-12-30-22(17)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,19,22H,4,7,10-12,14-15H2,(H2,26,27,29)
InChIKeyCKWVPGGDSGONJF-UHFFFAOYSA-N
XLogP4.01
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
CID 100859902
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
CID 86896048
1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea
CID 86895952
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111920868
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-phenyloxamide
CID 95614867
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea
CID 86960180
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71990212
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111920246
1-[2-(hydroxymethyl)cyclohexyl]-3-[(2-phenyloxolan-3-yl)methyl]urea
CID 71864345
(2S)-2-[[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-2-phenylacetamide
CID 95322499
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-5-fluoro-1-benzofuran-2-carboxamide
CID 86967753
5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 124682768

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea (CID 86896057) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea is O=C(NCC1CCCOC1c1ccccc1)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea?
The InChIKey is CKWVPGGDSGONJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c24-18-8-9-21(20(25)13-18)28-11-10-19(15-28)27-23(29)26-14-17-7-4-12-30-22(17)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,19,22H,4,7,10-12,14-15H2,(H2,26,27,29).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea has a molecular weight of 415.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea is sourced from PubChem (CID 86896057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).