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

C23H26F3N3O2 — CID 86896048

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
SMILESO=C(NCC1(c2cccc(F)c2)CCOCC1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C23H26F3N3O2/c24-17-3-1-2-16(12-17)23(7-10-31-11-8-23)15-27-22(30)28-19-6-9-29(14-19)21-5-4-18(25)13-20(21)26/h1-5,12-13,19H,6-11,14-15H2,(H2,27,28,30)
InChIKeyCCUGPRORWQLYSL-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.73
Rot. Bonds5

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

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea (PubChem CID 86896048) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
PubChem CID86896048
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
SMILESO=C(NCC1(c2cccc(F)c2)CCOCC1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C23H26F3N3O2/c24-17-3-1-2-16(12-17)23(7-10-31-11-8-23)15-27-22(30)28-19-6-9-29(14-19)21-5-4-18(25)13-20(21)26/h1-5,12-13,19H,6-11,14-15H2,(H2,27,28,30)
InChIKeyCCUGPRORWQLYSL-UHFFFAOYSA-N
XLogP3.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111920581
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-[(2-phenyloxan-3-yl)methyl]urea
CID 86896057
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
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-hydroxy-3-methylbenzamide
CID 86896565
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
CID 86880842
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea
CID 71796603
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-phenyloxamide
CID 95614867
1-(4-cyano-2-fluorophenyl)-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]piperidine-4-carboxamide
CID 155945961
1-[2-(cyclopropylmethyl)pyrazol-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
CID 118763908

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea (CID 86896048) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea is O=C(NCC1(c2cccc(F)c2)CCOCC1)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea?
The InChIKey is CCUGPRORWQLYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c24-17-3-1-2-16(12-17)23(7-10-31-11-8-23)15-27-22(30)28-19-6-9-29(14-19)21-5-4-18(25)13-20(21)26/h1-5,12-13,19H,6-11,14-15H2,(H2,27,28,30).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea has a molecular weight of 433.47 g/mol, XLogP of 3.73, 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-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea is sourced from PubChem (CID 86896048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).