1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C18H23FN4O2 — CID 111618855

IUPAC1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESN#Cc1ccc(N2CCCC(NC(=O)NCC3(CO)CC3)C2)c(F)c1
InChIInChI=1S/C18H23FN4O2/c19-15-8-13(9-20)3-4-16(15)23-7-1-2-14(10-23)22-17(25)21-11-18(12-24)5-6-18/h3-4,8,14,24H,1-2,5-7,10-12H2,(H2,21,22,25)
InChIKeyYSQSHVGVYKVNAE-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.74
Rot. Bonds5

About 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 111618855) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID111618855
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESN#Cc1ccc(N2CCCC(NC(=O)NCC3(CO)CC3)C2)c(F)c1
InChIInChI=1S/C18H23FN4O2/c19-15-8-13(9-20)3-4-16(15)23-7-1-2-14(10-23)22-17(25)21-11-18(12-24)5-6-18/h3-4,8,14,24H,1-2,5-7,10-12H2,(H2,21,22,25)
InChIKeyYSQSHVGVYKVNAE-UHFFFAOYSA-N
XLogP1.74
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea with MolForge

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Related Compounds

ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784
N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-2-thiophen-3-ylacetamide
CID 124554345
N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide
CID 95239326
N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-4-ethoxybutanamide
CID 95239331
N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
CID 133296952
N-[2-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 166407585
1-(4-cyano-2-fluorophenyl)-N-[(1-fluorocyclopentyl)methyl]piperidine-4-carboxamide
CID 155946287
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide
CID 119127906
5-N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-2-N,2-N,6-trimethylpyridine-2,5-dicarboxamide
CID 86904355
1-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488680

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 111618855) is 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is N#Cc1ccc(N2CCCC(NC(=O)NCC3(CO)CC3)C2)c(F)c1.
What is the InChIKey of 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is YSQSHVGVYKVNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c19-15-8-13(9-20)3-4-16(15)23-7-1-2-14(10-23)22-17(25)21-11-18(12-24)5-6-18/h3-4,8,14,24H,1-2,5-7,10-12H2,(H2,21,22,25).
What are the key properties of 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 346.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 111618855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).