1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea

C23H29FN4O3 — CID 171487610

IUPAC1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea
SMILESCOc1ncccc1CNC(=O)N(C)CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN4O3/c1-27(23(30)26-14-19-4-3-11-25-22(19)31-2)15-17-9-12-28(13-10-17)16-21(29)18-5-7-20(24)8-6-18/h3-8,11,17H,9-10,12-16H2,1-2H3,(H,26,30)
InChIKeyHJBGWUBFVOTZLD-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.97
Rot. Bonds8

About 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea

1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea (PubChem CID 171487610) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea
PubChem CID171487610
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea
SMILESCOc1ncccc1CNC(=O)N(C)CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN4O3/c1-27(23(30)26-14-19-4-3-11-25-22(19)31-2)15-17-9-12-28(13-10-17)16-21(29)18-5-7-20(24)8-6-18/h3-8,11,17H,9-10,12-16H2,1-2H3,(H,26,30)
InChIKeyHJBGWUBFVOTZLD-UHFFFAOYSA-N
XLogP2.97
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea with MolForge

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Related Compounds

3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea
CID 171487588
1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid
CID 171487627
1-(4-fluorobenzoyl)-N-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 38533214
1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid
CID 175555397
3-[(2-methoxy-3-pyridinyl)methyl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea
CID 94077984
3-[(3-fluorophenyl)methyl]-1-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea
CID 53185039
methyl 3-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]propanoate
CID 22678299
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 53184961
1-(4-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 14677538
1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
CID 99838682
1-acetyl-N-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 38533454
4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 107452324

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea?
The IUPAC name of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea (CID 171487610) is 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea?
The canonical SMILES for 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea is COc1ncccc1CNC(=O)N(C)CC1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea?
The InChIKey is HJBGWUBFVOTZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-27(23(30)26-14-19-4-3-11-25-22(19)31-2)15-17-9-12-28(13-10-17)16-21(29)18-5-7-20(24)8-6-18/h3-8,11,17H,9-10,12-16H2,1-2H3,(H,26,30).
What are the key properties of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea?
1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea has a molecular weight of 428.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea is sourced from PubChem (CID 171487610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).