4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine

C19H24FN3O2S — CID 174470852

IUPAC4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine
SMILESC=CC(N1CCC(c2cccc(F)c2)CC1)S(=O)(=O)CC1(C)C=NC=N1
InChIInChI=1S/C19H24FN3O2S/c1-3-18(26(24,25)13-19(2)12-21-14-22-19)23-9-7-15(8-10-23)16-5-4-6-17(20)11-16/h3-6,11-12,14-15,18H,1,7-10,13H2,2H3
InChIKeyAZCUXGJORQHRLB-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.80
Rot. Bonds6

About 4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine

4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine (PubChem CID 174470852) has the molecular formula C19H24FN3O2S and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine
PubChem CID174470852
Molecular FormulaC19H24FN3O2S
Molecular Weight377.49 g/mol
Exact Mass377.16
IUPAC Name4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine
SMILESC=CC(N1CCC(c2cccc(F)c2)CC1)S(=O)(=O)CC1(C)C=NC=N1
InChIInChI=1S/C19H24FN3O2S/c1-3-18(26(24,25)13-19(2)12-21-14-22-19)23-9-7-15(8-10-23)16-5-4-6-17(20)11-16/h3-6,11-12,14-15,18H,1,7-10,13H2,2H3
InChIKeyAZCUXGJORQHRLB-UHFFFAOYSA-N
XLogP2.80
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorophenyl)-1-[[(4S)-4-methylimidazolidin-4-yl]methylsulfonyl]piperidine
CID 141197404
4-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
CID 95310230
5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
CID 56826735
1-butyl-4-(3-fluorophenyl)piperidine
CID 174904971
1-ethyl-4-(3-fluorophenyl)piperidin-2-one
CID 139936201
1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 95598407
benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate
CID 142020894
3-(3-fluorophenyl)pyrrolidin-1-amine
CID 83529953
benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
CID 142021426
4-(3-fluorophenyl)-N-methylcyclohexan-1-amine
CID 82283505
1-[1-(3-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)piperidine
CID 86773590
[3-(3-fluorophenyl)-1-methylpyrrolidin-2-yl]methanamine
CID 105462009

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine?
The IUPAC name of 4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine (CID 174470852) is 4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine.
What is the SMILES notation for 4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine?
The canonical SMILES for 4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine is C=CC(N1CCC(c2cccc(F)c2)CC1)S(=O)(=O)CC1(C)C=NC=N1.
What is the InChIKey of 4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine?
The InChIKey is AZCUXGJORQHRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S/c1-3-18(26(24,25)13-19(2)12-21-14-22-19)23-9-7-15(8-10-23)16-5-4-6-17(20)11-16/h3-6,11-12,14-15,18H,1,7-10,13H2,2H3.
What are the key properties of 4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine?
4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine has a molecular weight of 377.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-[1-[(4-methylimidazol-4-yl)methylsulfonyl]prop-2-enyl]piperidine is sourced from PubChem (CID 174470852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).