N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide

C18H22F2N4O — CID 124603478

IUPACN-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC(c2ccnn2C)CC1)c1cccc(F)c1F
InChIInChI=1S/C18H22F2N4O/c1-12(14-4-3-5-15(19)17(14)20)22-18(25)24-10-7-13(8-11-24)16-6-9-21-23(16)2/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,22,25)/t12-/m1/s1
InChIKeyXTOWRLXIOYJUAE-GFCCVEGCSA-N
MW348.40 g/mol
LogP3.35
Rot. Bonds3

About N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide

N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide (PubChem CID 124603478) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide
PubChem CID124603478
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC NameN-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC(c2ccnn2C)CC1)c1cccc(F)c1F
InChIInChI=1S/C18H22F2N4O/c1-12(14-4-3-5-15(19)17(14)20)22-18(25)24-10-7-13(8-11-24)16-6-9-21-23(16)2/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,22,25)/t12-/m1/s1
InChIKeyXTOWRLXIOYJUAE-GFCCVEGCSA-N
XLogP3.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 22337693
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
CID 44455846
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
5-[4-(4-methylpiperazino)phenyl]-N-phenyl-1H-pyrazole-1-carboxamide
CID 4264966
1-Benzyl-1-[3-(2H-pyrazol-3-yl)-benzyl]-3-(2,4,6-trifluoro-phenyl)-urea
CID 9954688
1-Cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10646964
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(1-methyl-1H-pyrazol-3-yl)-urea
CID 11373714
1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 11797457
1-Cycloheptyl-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 11797565
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 44455847
1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea
CID 44589665
N-[2-(3-phenylpyrazol-1-yl)propyl]piperidine-1-carboxamide
CID 118514522

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide (CID 124603478) is N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide is C[C@@H](NC(=O)N1CCC(c2ccnn2C)CC1)c1cccc(F)c1F.
What is the InChIKey of N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide?
The InChIKey is XTOWRLXIOYJUAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-12(14-4-3-5-15(19)17(14)20)22-18(25)24-10-7-13(8-11-24)16-6-9-21-23(16)2/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,22,25)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide?
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 124603478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).