[(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen

C19H28F5N5O2 — CID 142493470

IUPAC[(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen
SMILESCN(CC(F)(F)F)C1CCN(c2ccc(N3CCC[C@@H](NC(N)=O)C3=O)c(F)c2F)C1.[H][H].[H][H]
InChIInChI=1S/C19H24F5N5O2.2H2/c1-27(10-19(22,23)24)11-6-8-28(9-11)13-4-5-14(16(21)15(13)20)29-7-2-3-12(17(29)30)26-18(25)31;;/h4-5,11-12H,2-3,6-10H2,1H3,(H3,25,26,31);2*1H/t11?,12-;;/m1../s1
InChIKeyVTGMRYDWAHMQJK-GZLBOCEFSA-N
MW453.46 g/mol
LogP2.69
Rot. Bonds5

About [(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen

[(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen (PubChem CID 142493470) has the molecular formula C19H28F5N5O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is [(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen.

Molecular Properties

Compound Name[(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen
PubChem CID142493470
Molecular FormulaC19H28F5N5O2
Molecular Weight453.46 g/mol
Exact Mass453.22
IUPAC Name[(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen
SMILESCN(CC(F)(F)F)C1CCN(c2ccc(N3CCC[C@@H](NC(N)=O)C3=O)c(F)c2F)C1.[H][H].[H][H]
InChIInChI=1S/C19H24F5N5O2.2H2/c1-27(10-19(22,23)24)11-6-8-28(9-11)13-4-5-14(16(21)15(13)20)29-7-2-3-12(17(29)30)26-18(25)31;;/h4-5,11-12H,2-3,6-10H2,1H3,(H3,25,26,31);2*1H/t11?,12-;;/m1../s1
InChIKeyVTGMRYDWAHMQJK-GZLBOCEFSA-N
XLogP2.69
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea
CID 142493475
[(3R)-1-[2,3-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493505
[1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid
CID 155415178
1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea
CID 154971473
[(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen
CID 142493531
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate
CID 124589266
3-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoylamino]propanoic acid
CID 122008222
[1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 139451014
1-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-3-ethylurea
CID 71994500
2-cyano-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]acetamide
CID 86798243
2-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]benzoic acid
CID 120551295

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen?
The IUPAC name of [(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen (CID 142493470) is [(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen.
What is the SMILES notation for [(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen?
The canonical SMILES for [(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen is CN(CC(F)(F)F)C1CCN(c2ccc(N3CCC[C@@H](NC(N)=O)C3=O)c(F)c2F)C1.[H][H].[H][H].
What is the InChIKey of [(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen?
The InChIKey is VTGMRYDWAHMQJK-GZLBOCEFSA-N. The full InChI is InChI=1S/C19H24F5N5O2.2H2/c1-27(10-19(22,23)24)11-6-8-28(9-11)13-4-5-14(16(21)15(13)20)29-7-2-3-12(17(29)30)26-18(25)31;;/h4-5,11-12H,2-3,6-10H2,1H3,(H3,25,26,31);2*1H/t11?,12-;;/m1../s1.
What are the key properties of [(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen?
[(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen has a molecular weight of 453.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen is sourced from PubChem (CID 142493470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).