1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea

C21H32F2N4O — CID 100849962

IUPAC1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
SMILESC[C@@H]1CCCN([C@H](C)CNC(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C21H32F2N4O/c1-15-4-3-8-26(13-15)16(2)11-24-21(28)25-12-17-7-9-27(14-17)18-5-6-19(22)20(23)10-18/h5-6,10,15-17H,3-4,7-9,11-14H2,1-2H3,(H2,24,25,28)/t15-,16-,17-/m1/s1
InChIKeyPGUXXUIDZPEMOO-BRWVUGGUSA-N
MW394.51 g/mol
LogP3.21
Rot. Bonds6

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

1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea (PubChem CID 100849962) has the molecular formula C21H32F2N4O and a molecular weight of 394.51 g/mol. Its IUPAC name is 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
PubChem CID100849962
Molecular FormulaC21H32F2N4O
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
SMILESC[C@@H]1CCCN([C@H](C)CNC(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C21H32F2N4O/c1-15-4-3-8-26(13-15)16(2)11-24-21(28)25-12-17-7-9-27(14-17)18-5-6-19(22)20(23)10-18/h5-6,10,15-17H,3-4,7-9,11-14H2,1-2H3,(H2,24,25,28)/t15-,16-,17-/m1/s1
InChIKeyPGUXXUIDZPEMOO-BRWVUGGUSA-N
XLogP3.21
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
CID 52533150
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143981
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 124839917
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea
CID 124832010
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51126571

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea?
The IUPAC name of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea (CID 100849962) is 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea?
The canonical SMILES for 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea is C[C@@H]1CCCN([C@H](C)CNC(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)C1.
What is the InChIKey of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea?
The InChIKey is PGUXXUIDZPEMOO-BRWVUGGUSA-N. The full InChI is InChI=1S/C21H32F2N4O/c1-15-4-3-8-26(13-15)16(2)11-24-21(28)25-12-17-7-9-27(14-17)18-5-6-19(22)20(23)10-18/h5-6,10,15-17H,3-4,7-9,11-14H2,1-2H3,(H2,24,25,28)/t15-,16-,17-/m1/s1.
What are the key properties of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea?
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea has a molecular weight of 394.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea is sourced from PubChem (CID 100849962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).