N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride

C21H30ClFN4O — CID 119729024

IUPACN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
SMILESCc1c(C(C)NC(=O)CC(C)C2CCCNC2)cnn1-c1ccc(F)cc1.Cl
InChIInChI=1S/C21H29FN4O.ClH/c1-14(17-5-4-10-23-12-17)11-21(27)25-15(2)20-13-24-26(16(20)3)19-8-6-18(22)7-9-19;/h6-9,13-15,17,23H,4-5,10-12H2,1-3H3,(H,25,27);1H
InChIKeyPQEOWACRISLQOP-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.94
Rot. Bonds6

About N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride (PubChem CID 119729024) has the molecular formula C21H30ClFN4O and a molecular weight of 408.95 g/mol. Its IUPAC name is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
PubChem CID119729024
Molecular FormulaC21H30ClFN4O
Molecular Weight408.95 g/mol
Exact Mass408.21
IUPAC NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
SMILESCc1c(C(C)NC(=O)CC(C)C2CCCNC2)cnn1-c1ccc(F)cc1.Cl
InChIInChI=1S/C21H29FN4O.ClH/c1-14(17-5-4-10-23-12-17)11-21(27)25-15(2)20-13-24-26(16(20)3)19-8-6-18(22)7-9-19;/h6-9,13-15,17,23H,4-5,10-12H2,1-3H3,(H,25,27);1H
InChIKeyPQEOWACRISLQOP-UHFFFAOYSA-N
XLogP3.94
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119729044
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119292381
N-[1-(2,6-difluorophenyl)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119716485
N-[1-(3,4-difluorophenyl)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119686367
(2S)-N-[2-[[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523483
(2S)-N-[2-[[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523485
1-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-(oxan-4-yl)urea
CID 129370928
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119898116
3-piperidin-3-yl-N-(1-pyridin-3-ylethyl)butanamide
CID 81043571
3-piperidin-3-yl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 81404285
3-piperidin-3-yl-N-(1-thiophen-2-ylethyl)butanamide;hydrochloride
CID 119687075
N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119849091

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride?
The IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride (CID 119729024) is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride.
What is the SMILES notation for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride?
The canonical SMILES for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride is Cc1c(C(C)NC(=O)CC(C)C2CCCNC2)cnn1-c1ccc(F)cc1.Cl.
What is the InChIKey of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride?
The InChIKey is PQEOWACRISLQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O.ClH/c1-14(17-5-4-10-23-12-17)11-21(27)25-15(2)20-13-24-26(16(20)3)19-8-6-18(22)7-9-19;/h6-9,13-15,17,23H,4-5,10-12H2,1-3H3,(H,25,27);1H.
What are the key properties of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride?
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-piperidin-3-ylbutanamide;hydrochloride is sourced from PubChem (CID 119729024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).