N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

C21H27FN4O3 — CID 126463423

IUPACN-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C21H27FN4O3/c1-25(20(27)14-29-2)19(11-15-3-5-18(22)6-4-15)16-7-9-26(10-8-16)21(28)17-12-23-24-13-17/h3-6,12-13,16,19H,7-11,14H2,1-2H3,(H,23,24)
InChIKeyQFFBHFIFTBIBMH-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.12
Rot. Bonds7

About N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (PubChem CID 126463423) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
PubChem CID126463423
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC NameN-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C21H27FN4O3/c1-25(20(27)14-29-2)19(11-15-3-5-18(22)6-4-15)16-7-9-26(10-8-16)21(28)17-12-23-24-13-17/h3-6,12-13,16,19H,7-11,14H2,1-2H3,(H,23,24)
InChIKeyQFFBHFIFTBIBMH-UHFFFAOYSA-N
XLogP2.12
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (CID 126463423) is N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cn[nH]c2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The InChIKey is QFFBHFIFTBIBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-25(20(27)14-29-2)19(11-15-3-5-18(22)6-4-15)16-7-9-26(10-8-16)21(28)17-12-23-24-13-17/h3-6,12-13,16,19H,7-11,14H2,1-2H3,(H,23,24).
What are the key properties of N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide has a molecular weight of 402.47 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 126463423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).