1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea

C16H21FN6O — CID 136520325

IUPAC1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
SMILESCc1cc(F)ccc1N1CCCC(NC(=O)Nc2ncnn2C)C1
InChIInChI=1S/C16H21FN6O/c1-11-8-12(17)5-6-14(11)23-7-3-4-13(9-23)20-16(24)21-15-18-10-19-22(15)2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H2,18,19,20,21,24)
InChIKeySUNRITMEXJZMLM-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.05
Rot. Bonds3

About 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea

1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea (PubChem CID 136520325) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
PubChem CID136520325
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
SMILESCc1cc(F)ccc1N1CCCC(NC(=O)Nc2ncnn2C)C1
InChIInChI=1S/C16H21FN6O/c1-11-8-12(17)5-6-14(11)23-7-3-4-13(9-23)20-16(24)21-15-18-10-19-22(15)2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H2,18,19,20,21,24)
InChIKeySUNRITMEXJZMLM-UHFFFAOYSA-N
XLogP2.05
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea with MolForge

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Related Compounds

N-[(3R)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 95629403
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
CID 119883950
(2R)-2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
CID 119883938
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-methylpropanamide;dihydrochloride
CID 119883913
1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(5-hydroxypentan-2-yl)urea
CID 71921543
1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea
CID 95936376
N-[(3R)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]thiadiazole-5-carboxamide
CID 124565601
1-cyclopropyl-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 130652678
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120670287
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71990212
4-cyclopropyl-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
CID 126784193
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-phenylpropanamide
CID 120596808

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea (CID 136520325) is 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea is Cc1cc(F)ccc1N1CCCC(NC(=O)Nc2ncnn2C)C1.
What is the InChIKey of 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea?
The InChIKey is SUNRITMEXJZMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-11-8-12(17)5-6-14(11)23-7-3-4-13(9-23)20-16(24)21-15-18-10-19-22(15)2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H2,18,19,20,21,24).
What are the key properties of 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea?
1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea has a molecular weight of 332.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 136520325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).