[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone

C20H27FN4O2 — CID 119664685

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCC(OCCCN)CC3)cc2F)n1
InChIInChI=1S/C20H27FN4O2/c1-14-12-15(2)25(23-14)19-5-4-16(13-18(19)21)20(26)24-9-6-17(7-10-24)27-11-3-8-22/h4-5,12-13,17H,3,6-11,22H2,1-2H3
InChIKeyXSSDJPIRFFHXEG-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.60
Rot. Bonds6

About [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone

[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone (PubChem CID 119664685) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
PubChem CID119664685
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCC(OCCCN)CC3)cc2F)n1
InChIInChI=1S/C20H27FN4O2/c1-14-12-15(2)25(23-14)19-5-4-16(13-18(19)21)20(26)24-9-6-17(7-10-24)27-11-3-8-22/h4-5,12-13,17H,3,6-11,22H2,1-2H3
InChIKeyXSSDJPIRFFHXEG-UHFFFAOYSA-N
XLogP2.60
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone;hydrochloride
CID 119376909
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119662913
[4-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119520955
[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434091
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 124595459
[4-(3-aminopropoxy)piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 79731777
[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 124590558
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 119662578
2-[4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholin-2-yl]acetic acid
CID 119247842
[4-(2-chloroethoxy)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 82701395
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone (CID 119664685) is [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone is Cc1cc(C)n(-c2ccc(C(=O)N3CCC(OCCCN)CC3)cc2F)n1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
The InChIKey is XSSDJPIRFFHXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-14-12-15(2)25(23-14)19-5-4-16(13-18(19)21)20(26)24-9-6-17(7-10-24)27-11-3-8-22/h4-5,12-13,17H,3,6-11,22H2,1-2H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone has a molecular weight of 374.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone is sourced from PubChem (CID 119664685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).