1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea

C24H31FN4O — CID 95144958

IUPAC1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31FN4O/c25-21-6-8-23(9-7-21)29-15-10-20(18-29)16-26-24(30)27-22-11-13-28(14-12-22)17-19-4-2-1-3-5-19/h1-9,20,22H,10-18H2,(H2,26,27,30)/t20-/m0/s1
InChIKeyABYQXIBGBCPSGL-FQEVSTJZSA-N
MW410.54 g/mol
LogP3.62
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea

1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 95144958) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
PubChem CID95144958
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31FN4O/c25-21-6-8-23(9-7-21)29-15-10-20(18-29)16-26-24(30)27-22-11-13-28(14-12-22)17-19-4-2-1-3-5-19/h1-9,20,22H,10-18H2,(H2,26,27,30)/t20-/m0/s1
InChIKeyABYQXIBGBCPSGL-FQEVSTJZSA-N
XLogP3.62
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95141495
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-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235
1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 51127812
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 98786570
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 110985780
1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 52531612
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 94382188
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]urea
CID 124742813
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618670

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea (CID 95144958) is 1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea is O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is ABYQXIBGBCPSGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31FN4O/c25-21-6-8-23(9-7-21)29-15-10-20(18-29)16-26-24(30)27-22-11-13-28(14-12-22)17-19-4-2-1-3-5-19/h1-9,20,22H,10-18H2,(H2,26,27,30)/t20-/m0/s1.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 410.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 95144958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).