1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea

C18H25FN6O — CID 31106083

IUPAC1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea
SMILESCC(C)Cc1nc(NC(=O)NC2CCN(c3ccccc3F)CC2)n[nH]1
InChIInChI=1S/C18H25FN6O/c1-12(2)11-16-21-17(24-23-16)22-18(26)20-13-7-9-25(10-8-13)15-6-4-3-5-14(15)19/h3-6,12-13H,7-11H2,1-2H3,(H3,20,21,22,23,24,26)
InChIKeyXTLQTNAEYHLKGZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.93
Rot. Bonds5

About 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea

1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea (PubChem CID 31106083) has the molecular formula C18H25FN6O and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea
PubChem CID31106083
Molecular FormulaC18H25FN6O
Molecular Weight360.44 g/mol
Exact Mass360.21
IUPAC Name1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea
SMILESCC(C)Cc1nc(NC(=O)NC2CCN(c3ccccc3F)CC2)n[nH]1
InChIInChI=1S/C18H25FN6O/c1-12(2)11-16-21-17(24-23-16)22-18(26)20-13-7-9-25(10-8-13)15-6-4-3-5-14(15)19/h3-6,12-13H,7-11H2,1-2H3,(H3,20,21,22,23,24,26)
InChIKeyXTLQTNAEYHLKGZ-UHFFFAOYSA-N
XLogP2.93
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-N-[1-(2-fluorophenyl)piperidin-4-yl]-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 125169555
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea
CID 166236117
N-(4,6-dimethylpyrimidin-2-yl)-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152729
N-ethyl-1-(2-fluorophenyl)piperidin-4-amine
CID 43315313
1-(4,6-dimethylpyrimidin-2-yl)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
CID 86206865
N-[1-(2-fluorophenyl)piperidin-4-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 122564098
(2S)-N-[1-(2-fluorophenyl)piperidin-4-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125441594
1-(2-methyltetrazol-5-yl)-3-(1-phenylpiperidin-4-yl)urea
CID 167966617
methyl 3-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 60649342
1-[1-(2-fluorophenyl)pyrrolidin-3-yl]-3-(1-methylindol-6-yl)urea
CID 166229289
N-cyclohexyl-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 859123
1-(1-cyclopropylpiperidin-4-yl)-3-(2,6-difluorophenyl)urea
CID 86986878

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea?
The IUPAC name of 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea (CID 31106083) is 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea.
What is the SMILES notation for 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea?
The canonical SMILES for 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea is CC(C)Cc1nc(NC(=O)NC2CCN(c3ccccc3F)CC2)n[nH]1.
What is the InChIKey of 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea?
The InChIKey is XTLQTNAEYHLKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O/c1-12(2)11-16-21-17(24-23-16)22-18(26)20-13-7-9-25(10-8-13)15-6-4-3-5-14(15)19/h3-6,12-13H,7-11H2,1-2H3,(H3,20,21,22,23,24,26).
What are the key properties of 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea?
1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea has a molecular weight of 360.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea is sourced from PubChem (CID 31106083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).