3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea

C26H32F2N4O3 — CID 144629038

IUPAC3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea
SMILESCC(C)c1nc(-c2ccccc2)c(NC(N)=O)o1.COCCN1CCC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NO.C13H15N3O2/c1-17-7-6-16-5-4-11(9-16)10-2-3-12(14)13(15)8-10;1-8(2)11-15-10(9-6-4-3-5-7-9)12(18-11)16-13(14)17/h2-3,8,11H,4-7,9H2,1H3;3-8H,1-2H3,(H3,14,16,17)
InChIKeyFZVLFNXZXWMTBD-UHFFFAOYSA-N
MW486.56 g/mol
LogP5.36
Rot. Bonds7

About 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea

3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea (PubChem CID 144629038) has the molecular formula C26H32F2N4O3 and a molecular weight of 486.56 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea
PubChem CID144629038
Molecular FormulaC26H32F2N4O3
Molecular Weight486.56 g/mol
Exact Mass486.24
IUPAC Name3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea
SMILESCC(C)c1nc(-c2ccccc2)c(NC(N)=O)o1.COCCN1CCC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NO.C13H15N3O2/c1-17-7-6-16-5-4-11(9-16)10-2-3-12(14)13(15)8-10;1-8(2)11-15-10(9-6-4-3-5-7-9)12(18-11)16-13(14)17/h2-3,8,11H,4-7,9H2,1H3;3-8H,1-2H3,(H3,14,16,17)
InChIKeyFZVLFNXZXWMTBD-UHFFFAOYSA-N
XLogP5.36
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea
CID 161353480
(3R)-3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine
CID 71040970
3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
CID 144628696
3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
CID 144628692
methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 123715951
methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90166398
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
CID 122424586
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-6-oxo-3-phenylpyridazin-4-yl)urea
CID 90159223
(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidine-4-carboxylic acid
CID 134567496
(2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 95330628
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea
CID 118128604
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430831

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea?
The IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea (CID 144629038) is 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea is CC(C)c1nc(-c2ccccc2)c(NC(N)=O)o1.COCCN1CCC(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea?
The InChIKey is FZVLFNXZXWMTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO.C13H15N3O2/c1-17-7-6-16-5-4-11(9-16)10-2-3-12(14)13(15)8-10;1-8(2)11-15-10(9-6-4-3-5-7-9)12(18-11)16-13(14)17/h2-3,8,11H,4-7,9H2,1H3;3-8H,1-2H3,(H3,14,16,17).
What are the key properties of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea?
3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea has a molecular weight of 486.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea is sourced from PubChem (CID 144629038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).