[1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea

C19H26FN7O — CID 45245897

IUPAC[1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(C2CCN(C3CCN(c4ccc(F)cc4)C3)CC2)nn1
InChIInChI=1S/C19H26FN7O/c20-14-1-3-16(4-2-14)26-10-7-18(13-26)25-8-5-17(6-9-25)27-12-15(23-24-27)11-22-19(21)28/h1-4,12,17-18H,5-11,13H2,(H3,21,22,28)
InChIKeyAEQMBZZJMVTFBY-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.50
Rot. Bonds5

About [1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea

[1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea (PubChem CID 45245897) has the molecular formula C19H26FN7O and a molecular weight of 387.46 g/mol. Its IUPAC name is [1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea.

Molecular Properties

Compound Name[1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea
PubChem CID45245897
Molecular FormulaC19H26FN7O
Molecular Weight387.46 g/mol
Exact Mass387.22
IUPAC Name[1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(C2CCN(C3CCN(c4ccc(F)cc4)C3)CC2)nn1
InChIInChI=1S/C19H26FN7O/c20-14-1-3-16(4-2-14)26-10-7-18(13-26)25-8-5-17(6-9-25)27-12-15(23-24-27)11-22-19(21)28/h1-4,12,17-18H,5-11,13H2,(H3,21,22,28)
InChIKeyAEQMBZZJMVTFBY-UHFFFAOYSA-N
XLogP1.50
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea
CID 29254255
[1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154887494
[1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid
CID 146194665
N-[2-[(1-cyclobutyltriazol-4-yl)methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 126829428
N-[[5-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]propanamide
CID 126433352
2-chloro-N-[(1-cyclopentyltriazol-4-yl)methyl]acetamide
CID 166430643
2-amino-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]acetamide
CID 114778318
(1S,5R)-3-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
CID 126449938
2-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzamide
CID 138613100
[1-(4-fluorophenyl)piperidin-4-yl]urea
CID 68772038
(1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
CID 154904520
1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane
CID 125041821

Frequently Asked Questions

What is the IUPAC name of [1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea?
The IUPAC name of [1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea (CID 45245897) is [1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea.
What is the SMILES notation for [1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea?
The canonical SMILES for [1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea is NC(=O)NCc1cn(C2CCN(C3CCN(c4ccc(F)cc4)C3)CC2)nn1.
What is the InChIKey of [1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea?
The InChIKey is AEQMBZZJMVTFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN7O/c20-14-1-3-16(4-2-14)26-10-7-18(13-26)25-8-5-17(6-9-25)27-12-15(23-24-27)11-22-19(21)28/h1-4,12,17-18H,5-11,13H2,(H3,21,22,28).
What are the key properties of [1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea?
[1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea has a molecular weight of 387.46 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea is sourced from PubChem (CID 45245897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).