1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

C24H32FN5O2 — CID 55909091

IUPAC1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESCOc1ccc(CN2CCC(NC(=O)NCc3ccnc(N4CCCC4)c3)CC2)cc1F
InChIInChI=1S/C24H32FN5O2/c1-32-22-5-4-19(14-21(22)25)17-29-12-7-20(8-13-29)28-24(31)27-16-18-6-9-26-23(15-18)30-10-2-3-11-30/h4-6,9,14-15,20H,2-3,7-8,10-13,16-17H2,1H3,(H2,27,28,31)
InChIKeyYKPWJMLJWIWCHW-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.29
Rot. Bonds7

About 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (PubChem CID 55909091) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
PubChem CID55909091
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC Name1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESCOc1ccc(CN2CCC(NC(=O)NCc3ccnc(N4CCCC4)c3)CC2)cc1F
InChIInChI=1S/C24H32FN5O2/c1-32-22-5-4-19(14-21(22)25)17-29-12-7-20(8-13-29)28-24(31)27-16-18-6-9-26-23(15-18)30-10-2-3-11-30/h4-6,9,14-15,20H,2-3,7-8,10-13,16-17H2,1H3,(H2,27,28,31)
InChIKeyYKPWJMLJWIWCHW-UHFFFAOYSA-N
XLogP3.29
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55909347
1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 36975883
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 55819274
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
CID 86964410
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea
CID 86898888
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55958777
cis-(1R,2S)-2-amino-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 124687769
1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 55817120
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 47054672
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 55958260
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154580953

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (CID 55909091) is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is COc1ccc(CN2CCC(NC(=O)NCc3ccnc(N4CCCC4)c3)CC2)cc1F.
What is the InChIKey of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is YKPWJMLJWIWCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-32-22-5-4-19(14-21(22)25)17-29-12-7-20(8-13-29)28-24(31)27-16-18-6-9-26-23(15-18)30-10-2-3-11-30/h4-6,9,14-15,20H,2-3,7-8,10-13,16-17H2,1H3,(H2,27,28,31).
What are the key properties of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 441.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 55909091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).