1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea

C20H28F2N4O — CID 51126571

IUPAC1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(c2ccc(F)c(F)c2)C1)NC1CCN(C2CC2)CC1
InChIInChI=1S/C20H28F2N4O/c21-18-4-3-17(11-19(18)22)26-8-5-14(13-26)12-23-20(27)24-15-6-9-25(10-7-15)16-1-2-16/h3-4,11,14-16H,1-2,5-10,12-13H2,(H2,23,24,27)
InChIKeySHQUJGKLNRPCMX-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.72
Rot. Bonds5

About 1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea

1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 51126571) has the molecular formula C20H28F2N4O and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea
PubChem CID51126571
Molecular FormulaC20H28F2N4O
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(c2ccc(F)c(F)c2)C1)NC1CCN(C2CC2)CC1
InChIInChI=1S/C20H28F2N4O/c21-18-4-3-17(11-19(18)22)26-8-5-14(13-26)12-23-20(27)24-15-6-9-25(10-7-15)16-1-2-16/h3-4,11,14-16H,1-2,5-10,12-13H2,(H2,23,24,27)
InChIKeySHQUJGKLNRPCMX-UHFFFAOYSA-N
XLogP2.72
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 124839917
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 86849174
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 52537970
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]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
1-cyclohexyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957395
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 98786570

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea (CID 51126571) is 1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea is O=C(NCC1CCN(c2ccc(F)c(F)c2)C1)NC1CCN(C2CC2)CC1.
What is the InChIKey of 1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is SHQUJGKLNRPCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N4O/c21-18-4-3-17(11-19(18)22)26-8-5-14(13-26)12-23-20(27)24-15-6-9-25(10-7-15)16-1-2-16/h3-4,11,14-16H,1-2,5-10,12-13H2,(H2,23,24,27).
What are the key properties of 1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea?
1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 378.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 51126571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).