1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C21H29F3N4O3 — CID 86886163

IUPAC1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)NCC(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C21H29F3N4O3/c22-21(23,24)15-27-7-6-16(14-27)12-25-20(30)26-13-18(17-4-2-1-3-5-17)19(29)28-8-10-31-11-9-28/h1-5,16,18H,6-15H2,(H2,25,26,30)
InChIKeyQGQPENRBBWHLDZ-UHFFFAOYSA-N
MW442.48 g/mol
LogP1.81
Rot. Bonds7

About 1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 86886163) has the molecular formula C21H29F3N4O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID86886163
Molecular FormulaC21H29F3N4O3
Molecular Weight442.48 g/mol
Exact Mass442.22
IUPAC Name1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)NCC(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C21H29F3N4O3/c22-21(23,24)15-27-7-6-16(14-27)12-25-20(30)26-13-18(17-4-2-1-3-5-17)19(29)28-8-10-31-11-9-28/h1-5,16,18H,6-15H2,(H2,25,26,30)
InChIKeyQGQPENRBBWHLDZ-UHFFFAOYSA-N
XLogP1.81
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914194
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea
CID 86886149
2-amino-2-phenyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide
CID 120595588
1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111454527
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CID 51084193
2-amino-3-phenyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854666
1-(3-methyl-3-phenylbutan-2-yl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea
CID 86886974
3-[(2-methyloxolan-3-yl)amino]-1-morpholin-4-yl-2-phenylpropan-1-one
CID 75441504
4-ethoxy-N'-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)piperidine-1-carboximidamide
CID 111958495
1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 112837815
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 86886163) is 1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is O=C(NCC1CCN(CC(F)(F)F)C1)NCC(C(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of 1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is QGQPENRBBWHLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O3/c22-21(23,24)15-27-7-6-16(14-27)12-25-20(30)26-13-18(17-4-2-1-3-5-17)19(29)28-8-10-31-11-9-28/h1-5,16,18H,6-15H2,(H2,25,26,30).
What are the key properties of 1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 442.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 86886163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).