N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

C21H21FN4O2S — CID 86894056

IUPACN-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccccc1F)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C21H21FN4O2S/c22-17-7-2-1-5-15(17)14-26-19(9-10-23-26)24-20(27)16-6-3-11-25(13-16)21(28)18-8-4-12-29-18/h1-2,4-5,7-10,12,16H,3,6,11,13-14H2,(H,24,27)
InChIKeyWEGVTUVQTAEUIB-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.62
Rot. Bonds5

About N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide (PubChem CID 86894056) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
PubChem CID86894056
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccccc1F)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C21H21FN4O2S/c22-17-7-2-1-5-15(17)14-26-19(9-10-23-26)24-20(27)16-6-3-11-25(13-16)21(28)18-8-4-12-29-18/h1-2,4-5,7-10,12,16H,3,6,11,13-14H2,(H,24,27)
InChIKeyWEGVTUVQTAEUIB-UHFFFAOYSA-N
XLogP3.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide (CID 86894056) is N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide is O=C(Nc1ccnn1Cc1ccccc1F)C1CCCN(C(=O)c2cccs2)C1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is WEGVTUVQTAEUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-17-7-2-1-5-15(17)14-26-19(9-10-23-26)24-20(27)16-6-3-11-25(13-16)21(28)18-8-4-12-29-18/h1-2,4-5,7-10,12,16H,3,6,11,13-14H2,(H,24,27).
What are the key properties of N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 86894056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).