1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea

C20H31FN4O — CID 52533150

IUPAC1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)NC[C@H]1CCN(c2ccc(F)cc2)C1)N1CCCCC1
InChIInChI=1S/C20H31FN4O/c1-16(24-10-3-2-4-11-24)13-22-20(26)23-14-17-9-12-25(15-17)19-7-5-18(21)6-8-19/h5-8,16-17H,2-4,9-15H2,1H3,(H2,22,23,26)/t16-,17+/m0/s1
InChIKeyPFNDTIWVYYMEHU-DLBZAZTESA-N
MW362.49 g/mol
LogP2.83
Rot. Bonds6

About 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea

1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea (PubChem CID 52533150) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
PubChem CID52533150
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC Name1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)NC[C@H]1CCN(c2ccc(F)cc2)C1)N1CCCCC1
InChIInChI=1S/C20H31FN4O/c1-16(24-10-3-2-4-11-24)13-22-20(26)23-14-17-9-12-25(15-17)19-7-5-18(21)6-8-19/h5-8,16-17H,2-4,9-15H2,1H3,(H2,22,23,26)/t16-,17+/m0/s1
InChIKeyPFNDTIWVYYMEHU-DLBZAZTESA-N
XLogP2.83
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.83
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-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
CID 100849962
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618670
3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962805
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 52537970
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
CID 95156016
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea
CID 124832010
3-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862617
1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea?
The IUPAC name of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea (CID 52533150) is 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea.
What is the SMILES notation for 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea?
The canonical SMILES for 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea is C[C@@H](CNC(=O)NC[C@H]1CCN(c2ccc(F)cc2)C1)N1CCCCC1.
What is the InChIKey of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea?
The InChIKey is PFNDTIWVYYMEHU-DLBZAZTESA-N. The full InChI is InChI=1S/C20H31FN4O/c1-16(24-10-3-2-4-11-24)13-22-20(26)23-14-17-9-12-25(15-17)19-7-5-18(21)6-8-19/h5-8,16-17H,2-4,9-15H2,1H3,(H2,22,23,26)/t16-,17+/m0/s1.
What are the key properties of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea?
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea has a molecular weight of 362.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea is sourced from PubChem (CID 52533150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).