1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea

C24H33FN4O2 — CID 169490285

IUPAC1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)nc1
InChIInChI=1S/C24H33FN4O2/c1-18(2)17-31-23-9-8-21(26-15-23)14-27-24(30)29(22-10-12-28(3)13-11-22)16-19-4-6-20(25)7-5-19/h4-9,15,18,22H,10-14,16-17H2,1-3H3,(H,27,30)
InChIKeyPAPQRFSQATXCGE-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.06
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea

1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea (PubChem CID 169490285) has the molecular formula C24H33FN4O2 and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea
PubChem CID169490285
Molecular FormulaC24H33FN4O2
Molecular Weight428.55 g/mol
Exact Mass428.26
IUPAC Name1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)nc1
InChIInChI=1S/C24H33FN4O2/c1-18(2)17-31-23-9-8-21(26-15-23)14-27-24(30)29(22-10-12-28(3)13-11-22)16-19-4-6-20(25)7-5-19/h4-9,15,18,22H,10-14,16-17H2,1-3H3,(H,27,30)
InChIKeyPAPQRFSQATXCGE-UHFFFAOYSA-N
XLogP4.06
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea with MolForge

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Related Compounds

(2R)-2-((4-(((3,4-Dihydro-2H-pyrano(2,3-c)pyridin-6-yl)methyl)amino)-1-piperidinyl)methyl)-1,2-dihydro-3H,8H-2a,5,8a-triazaacenaphthylene-3,8-dione
CID 25101874
Suvecaltamide
CID 24765479
6-({[5-({[2-(3-Fluorophenyl)ethyl]amino}methyl)pyridin-3-Yl]oxy}methyl)-4-Methylpyridin-2-Amine
CID 71627414
Rho-Kinase-IN-2
CID 155749520
4-(3-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 155749636
1-[(5-Fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 168286940
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea
CID 68529738
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea
CID 68531609
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid
CID 10141644
N-[(1S,2R)-2-phenylcyclopropyl]spiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxamide
CID 44583290
(2R)-N-(4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24877085
N-(4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878344

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea (CID 169490285) is 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)nc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea?
The InChIKey is PAPQRFSQATXCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2/c1-18(2)17-31-23-9-8-21(26-15-23)14-27-24(30)29(22-10-12-28(3)13-11-22)16-19-4-6-20(25)7-5-19/h4-9,15,18,22H,10-14,16-17H2,1-3H3,(H,27,30).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea?
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea has a molecular weight of 428.55 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[5-(2-methylpropoxy)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 169490285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).